N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 782120
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3cc4c(OCCO4)cc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2)Cc1ccccc1)C
• InChI: InChI=1S/C28H32N4O4/c1-30-13-12-23(29-30)28(34)31(2)24(18-20-6-4-3-5-7-20)21-10-14-32(15-11-21)27(33)22-8-9-25-26(19-22)36-17-16-35-25/h3-9,12-13,19,21,24H,10-11,14-18H2,1-2H3
• InChIKey: ZKHBXNLXYATCEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethylpyrazole-3-carboxamide
• Synonyms: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2394567
• LogD (pH = 7.4): 3.239458
• Log P: 3.239458
• Molar Refractivity: 148.6672 cm^3
• Polarizability: 52.083317 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.37
• LOG S: -5.22
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 6