1-methyl-4-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-phenyl-1H-imidazol-5-yl)piperidine

• ChemBase编号: 406294
• 分子式: C19H25N7S
• 平均质量: 383.5137
• 单一同位素质量: 383.18921484
• SMILES: c1(n(nnn1)C)SCCn1c(c(nc1)c1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)c1n(CCSc2nnnn2C)cnc1c1ccccc1
• InChI: InChI=1S/C19H25N7S/c1-24-10-8-16(9-11-24)18-17(15-6-4-3-5-7-15)20-14-26(18)12-13-27-19-21-22-23-25(19)2/h3-7,14,16H,8-13H2,1-2H3
• InChIKey: LCUMEGWRIXMQJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-phenyl-1H-imidazol-5-yl)piperidine
• IUPAC传统名: 1-methyl-4-(3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-phenylimidazol-4-yl)piperidine
• 别名: 1-methyl-4-(1-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-4-phenyl-1H-imidazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.89918953
• LogD (pH = 7.4): 1.1071002
• Log P: 2.6756563
• 摩尔折射率: 123.3449 cm^3
• 极化性: 42.95832 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.06
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6