1-[1-(cyclopropylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 748618
• 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)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CC1CC1)NCc1ccccn1
• InChI: InChI=1S/C21H32N4O/c26-21(23-15-19-3-1-2-10-22-19)18-6-13-25(14-7-18)20-8-11-24(12-9-20)16-17-4-5-17/h1-3,10,17-18,20H,4-9,11-16H2,(H,23,26)
• InChIKey: XOLUYFXFJKZCAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclopropylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(cyclopropylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.40045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5321527
• LogD (pH = 7.4): -2.0182073
• Log P: 1.0756695
• 摩尔折射率: 104.4155 cm^3
• 极化性: 40.971485 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: 1.34
• LOG S: -1.64
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6