3-(2H-1,3-benzodioxol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-methylpiperidine

• ChemBase ID: 826848
• Molecular Formular: C23H34N2O4
• Molecular Mass: 402.52706
• Monoisotopic Mass: 402.25185758
• SMILES: N1(C(=O)C2CCN(CC2)CCOC)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H34N2O4/c1-23(15-18-4-5-20-21(14-18)29-17-28-20)8-3-9-25(16-23)22(26)19-6-10-24(11-7-19)12-13-27-2/h4-5,14,19H,3,6-13,15-17H2,1-2H3
• InChIKey: VDEZJYWTIBTYAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-methylpiperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-methylpiperidine
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-1-{[1-(2-methoxyethyl)piperidin-4-yl]carbonyl}-3-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.370689
• LogD (pH = 7.4): 1.3359195
• Log P: 2.65166
• Molar Refractivity: 112.5037 cm^3
• Polarizability: 44.227886 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.45
• LOG S: -5.32
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6