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

• ChemBase编号: 503977
• 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(Cc1c(cncc1)C)C
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H34N4O2/c1-17-14-24-10-7-19(17)15-25(2)22(28)20-4-3-11-27(16-20)21-8-12-26(13-9-21)23(29)18-5-6-18/h7,10,14,18,20-21H,3-6,8-9,11-13,15-16H2,1-2H3
• InChIKey: UDOTUADQLMXWLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-methyl-N-[(3-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): -2.5494788
• LogD (pH = 7.4): -1.045498
• Log P: 1.1133158
• 摩尔折射率: 114.45 cm^3
• 极化性: 44.25517 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