N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[1-(pyridin-2-yl)ethyl]butanamide

• ChemBase编号: 455218
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: c1(n(nnn1)CCCC(=O)N(C(c1ncccc1)C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(C(c1ccccn1)C)C
• InChI: InChI=1S/C20H31N7O/c1-16-9-13-26(14-10-16)15-19-22-23-24-27(19)12-6-8-20(28)25(3)17(2)18-7-4-5-11-21-18/h4-5,7,11,16-17H,6,8-10,12-15H2,1-3H3
• InChIKey: CBZDRBPTXHZUGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[1-(pyridin-2-yl)ethyl]butanamide
• IUPAC传统名: N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[1-(pyridin-2-yl)ethyl]butanamide
• 别名: N-methyl-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[1-(2-pyridinyl)ethyl]butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.14467058
• LogD (pH = 7.4): 1.1805454
• Log P: 1.3057637
• 摩尔折射率: 121.6769 cm^3
• 极化性: 41.877926 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.05
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 8