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

• ChemBase编号: 653157
• 分子式: C20H36N8O2
• 平均质量: 420.55224
• 单一同位素质量: 420.29612243
• SMILES: c1(n(nnn1)CCCC(=O)N1CCN(CC(=O)N(C)C)CC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C20H36N8O2/c1-17-6-9-25(10-7-17)15-18-21-22-23-28(18)8-4-5-19(29)27-13-11-26(12-14-27)16-20(30)24(2)3/h17H,4-16H2,1-3H3
• InChIKey: SACAWWOXYUUPJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.8162556
• LogD (pH = 7.4): -1.022256
• Log P: -0.88576066
• 摩尔折射率: 128.9998 cm^3
• 极化性: 44.432438 Å^3
• 极化表面积: 90.7 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: 8
• 质子供体: 0
• Log P: 1.01
• LOG S: 0.89
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 8