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

• ChemBase编号: 544316
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C20H30N6O2/c1-16-8-12-25(13-9-16)14-19-21-22-23-26(19)15-20(28)24(2)11-10-18(27)17-6-4-3-5-7-17/h3-7,16,18,27H,8-15H2,1-2H3
• InChIKey: ZKUZEZSUEWDGSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442661
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17226985
• LogD (pH = 7.4): 0.73587334
• Log P: 0.77715087
• 摩尔折射率: 121.2356 cm^3
• 极化性: 41.55729 Å^3
• 极化表面积: 87.38 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: 1
• Log P: 2.12
• LOG S: -2.45
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 8