N-ethyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase ID: 454568
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)N(CCn2nccc2)CC)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(CCn1cccn1)CC
• InChI: InChI=1S/C23H32N4O4/c1-3-25(16-17-27-13-4-12-24-27)23(29)19-5-7-20(8-6-19)31-21-9-14-26(15-10-21)22(28)11-18-30-2/h4-8,12-13,21H,3,9-11,14-18H2,1-2H3
• InChIKey: VHBSEBZZBBLFQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC Traditional name: N-ethyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[2-(pyrazol-1-yl)ethyl]benzamide
• Synonyms: N-ethyl-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0164146
• LogD (pH = 7.4): 1.0165459
• Log P: 1.0165476
• Molar Refractivity: 130.0091 cm^3
• Polarizability: 45.373955 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.14
• LOG S: -2.99
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 8