1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 488007
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: c1(n(cnn1)C)CN(C(=O)C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)C
• Canonical SMILES: O=C(N(Cc1nncn1C)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H32N6O2/c1-23(13-18-22-21-14-24(18)2)19(27)16-4-3-9-26(12-16)17-7-10-25(11-8-17)20(28)15-5-6-15/h14-17H,3-13H2,1-2H3
• InChIKey: GDPCOKVILRNNDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.3521423
• LogD (pH = 7.4): -3.074323
• Log P: -0.9645123
• 摩尔折射率: 108.9604 cm^3
• 极化性: 41.116787 Å^3
• 极化表面积: 74.57 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: 5
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.98
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5