3-(1H-pyrazol-3-yl)-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}piperidine-1-carboxamide

• ChemBase编号: 500585
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(N1CC(c2n[nH]cc2)CCC1)Nc1c(CCc2ncccc2)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Nc1ccccc1CCc1ccccn1
• InChI: InChI=1S/C22H25N5O/c28-22(27-15-5-7-18(16-27)21-12-14-24-26-21)25-20-9-2-1-6-17(20)10-11-19-8-3-4-13-23-19/h1-4,6,8-9,12-14,18H,5,7,10-11,15-16H2,(H,24,26)(H,25,28)
• InChIKey: QBDFGGHKYAPWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-3-yl)-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}piperidine-1-carboxamide
• IUPAC传统名: 3-(1H-pyrazol-3-yl)-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}piperidine-1-carboxamide
• 别名: 3-(1H-pyrazol-3-yl)-N-[2-(2-pyridin-2-ylethyl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.429869
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0541978
• LogD (pH = 7.4): 3.3722548
• Log P: 3.378533
• 摩尔折射率: 111.0697 cm^3
• 极化性: 41.606068 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -2.81
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5