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

• ChemBase编号: 732652
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C2CCN(CC2)CC)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H30N4O/c1-2-22-10-7-18(8-11-22)23-12-5-17(6-13-23)19(24)21-15-16-4-3-9-20-14-16/h3-4,9,14,17-18H,2,5-8,10-13,15H2,1H3,(H,21,24)
• InChIKey: TZMQPUGHAHLRSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.794465
• LogD (pH = 7.4): -2.2251928
• Log P: 0.5704283
• 摩尔折射率: 97.7443 cm^3
• 极化性: 38.015587 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -1.53
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4