1-(1-methylpiperidin-4-yl)-N-[(2-methylpyridin-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 370572
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(CC(C(=O)NCc2cc(ncc2)C)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccnc(c1)C
• InChI: InChI=1S/C19H30N4O/c1-15-12-16(5-8-20-15)13-21-19(24)17-4-3-9-23(14-17)18-6-10-22(2)11-7-18/h5,8,12,17-18H,3-4,6-7,9-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: KOUJYFMPYDXPAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.653973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.011834
• LogD (pH = 7.4): -2.467225
• Log P: 0.500898
• 摩尔折射率: 97.4332 cm^3
• 极化性: 37.93801 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.12
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4