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

• ChemBase编号: 415051
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C2CCN(CC3CC3)CC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CC1CC1)NCc1cccnc1
• InChI: InChI=1S/C21H32N4O/c26-21(23-15-18-2-1-9-22-14-18)19-5-12-25(13-6-19)20-7-10-24(11-8-20)16-17-3-4-17/h1-2,9,14,17,19-20H,3-8,10-13,15-16H2,(H,23,26)
• InChIKey: XMXANPCPJRXMPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4518385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6681814
• LogD (pH = 7.4): -2.1004622
• Log P: 0.99419767
• 摩尔折射率: 104.9377 cm^3
• 极化性: 40.97063 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: 0.11
• LOG S: -2.16
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6