1-(1-methylpiperidin-4-yl)-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 823839
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(CC(C(=O)NCCc2ccncc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C19H30N4O/c1-22-13-7-18(8-14-22)23-12-2-3-17(15-23)19(24)21-11-6-16-4-9-20-10-5-16/h4-5,9-10,17-18H,2-3,6-8,11-15H2,1H3,(H,21,24)
• InChIKey: HGDPLLOLGIWFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-methyl-N-[2-(4-pyridinyl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.80175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5847816
• LogD (pH = 7.4): -2.3026893
• Log P: 0.65818906
• 摩尔折射率: 97.5967 cm^3
• 极化性: 38.01734 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: 0.68
• LOG S: -1.68
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5