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

• ChemBase编号: 397956
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(Cc1cc(ncc1)C)C
• Canonical SMILES: O=C(N(Cc1ccnc(c1)C)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H34N4O2/c1-17-14-18(7-10-24-17)15-25(2)22(28)20-4-3-11-27(16-20)21-8-12-26(13-9-21)23(29)19-5-6-19/h7,10,14,19-21H,3-6,8-9,11-13,15-16H2,1-2H3
• InChIKey: YPDNLRWXNMLHOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0521579
• LogD (pH = 7.4): -1.4276595
• Log P: 0.73126465
• 摩尔折射率: 114.0003 cm^3
• 极化性: 44.255203 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.01
• LOG S: -1.67
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5