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

• ChemBase编号: 541313
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1CN(c2ncccc2)CCC1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C18H26N6O/c1-14(2)24-13-20-21-17(24)12-22(3)18(25)15-7-6-10-23(11-15)16-8-4-5-9-19-16/h4-5,8-9,13-15H,6-7,10-12H2,1-3H3
• InChIKey: ZFLGNVCDZHQUGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16344613
• LogD (pH = 7.4): 0.99959445
• Log P: 1.0432793
• 摩尔折射率: 99.6614 cm^3
• 极化性: 36.76249 Å^3
• 极化表面积: 67.15 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: 0.59
• LOG S: -2.2
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5