1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one

• ChemBase编号: 851641
• 分子式: C19H31N9O
• 平均质量: 401.50914
• 单一同位素质量: 401.26515666
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H31N9O/c1-16-3-6-25(7-4-16)14-18-21-22-23-28(18)15-19(29)27-11-9-26(10-12-27)13-17-20-5-8-24(17)2/h5,8,16H,3-4,6-7,9-15H2,1-2H3
• InChIKey: HCWIMLTYUSEDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.1794338
• LogD (pH = 7.4): -0.6891947
• Log P: -0.62698185
• 摩尔折射率: 123.6363 cm^3
• 极化性: 42.178635 Å^3
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.74
• LOG S: 0.04
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 6