N-(cyclopropylmethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 693733
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(CC(C(=O)NCC2CC2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCC1CC1
• InChI: InChI=1S/C21H32N4O/c26-21(23-14-17-3-4-17)19-2-1-11-25(16-19)20-7-12-24(13-8-20)15-18-5-9-22-10-6-18/h5-6,9-10,17,19-20H,1-4,7-8,11-16H2,(H,23,26)
• InChIKey: LJDHGCXWHSJUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(cyclopropylmethyl)-1'-(4-pyridinylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.015522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5218546
• LogD (pH = 7.4): -1.5949422
• Log P: 1.1501051
• 摩尔折射率: 104.7837 cm^3
• 极化性: 40.9704 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.06
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6