N-methyl-6-oxo-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 443472
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1CN(C(=O)CC1)CCc1ncccc1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C20H28N6O2/c1-15(2)26-14-22-23-18(26)13-24(3)20(28)16-7-8-19(27)25(12-16)11-9-17-6-4-5-10-21-17/h4-6,10,14-16H,7-9,11-13H2,1-3H3
• InChIKey: AZPLBCVCIHGEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39532614
• LogD (pH = 7.4): -0.3518267
• Log P: -0.35124084
• 摩尔折射率: 107.2647 cm^3
• 极化性: 40.528004 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.24
• LOG S: -1.81
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7