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

• ChemBase编号: 611169
• 分子式: C19H35N7O
• 平均质量: 377.5275
• 单一同位素质量: 377.29030878
• SMILES: c1(n(nnn1)CCCC(=O)N(CC1N(CCC1)C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(CC1CCCN1C)C
• InChI: InChI=1S/C19H35N7O/c1-16-8-12-25(13-9-16)15-18-20-21-22-26(18)11-5-7-19(27)24(3)14-17-6-4-10-23(17)2/h16-17H,4-15H2,1-3H3
• InChIKey: GRXZECKRAOPMPV-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-methylpyrrolidin-2-yl)methyl]butanamide
• IUPAC传统名: N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
• 别名: N-methyl-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[(1-methyl-2-pyrrolidinyl)methyl]butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.839133
• LogD (pH = 7.4): -0.8275912
• Log P: 0.632936
• 摩尔折射率: 120.4798 cm^3
• 极化性: 41.35117 Å^3
• 极化表面积: 70.39 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: 1.99
• LOG S: -0.45
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8