N-(cyclobutylmethyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 724096
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C20H34N6O2/c1-16-7-9-24(10-8-16)14-19-21-22-23-26(19)15-20(27)25(12-17-4-2-5-17)13-18-6-3-11-28-18/h16-18H,2-15H2,1H3
• InChIKey: YMRRNVLGIASNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-(cyclobutylmethyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(cyclobutylmethyl)-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.31736735
• LogD (pH = 7.4): 1.2255105
• Log P: 1.2667879
• 摩尔折射率: 120.5928 cm^3
• 极化性: 41.647785 Å^3
• 极化表面积: 76.38 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: 2.99
• LOG S: -1.35
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8