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

• ChemBase编号: 485215
• 分子式: C20H36N6O2
• 平均质量: 392.53884
• 单一同位素质量: 392.28997442
• SMILES: c1(n(nnn1)CCCC(=O)N(CCC1OCCCC1)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C20H36N6O2/c1-17-8-13-25(14-9-17)16-19-21-22-23-26(19)11-5-7-20(27)24(2)12-10-18-6-3-4-15-28-18/h17-18H,3-16H2,1-2H3
• InChIKey: FPJJQAJNJLHRSD-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-[2-(oxan-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-[2-(oxan-2-yl)ethyl]butanamide
• 别名: N-methyl-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.36405587
• LogD (pH = 7.4): 0.94681233
• Log P: 1.0718443
• 摩尔折射率: 122.9706 cm^3
• 极化性: 42.369217 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.29
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9