1-(1-butylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 412368
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CCCC
• Canonical SMILES: CCCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H34N4O/c1-2-3-12-24-14-9-20(10-15-24)25-13-6-7-18(17-25)21(26)23-16-19-8-4-5-11-22-19/h4-5,8,11,18,20H,2-3,6-7,9-10,12-17H2,1H3,(H,23,26)
• InChIKey: NZTRVUVZSFJPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-butylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-butylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-butyl-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.363294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9372904
• LogD (pH = 7.4): -1.5099833
• Log P: 1.7748988
• 摩尔折射率: 106.1931 cm^3
• 极化性: 41.704086 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.29
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7