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

• ChemBase编号: 506552
• 分子式: C20H27ClN6O
• 平均质量: 402.92098
• 单一同位素质量: 402.19348719
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C20H27ClN6O/c1-15-6-9-25(10-7-15)13-19-22-23-24-27(19)14-20(28)26-11-8-16(12-26)17-4-2-3-5-18(17)21/h2-5,15-16H,6-14H2,1H3
• InChIKey: HWXFVHXOSKDQSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-chlorophenyl)pyrrolidin-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-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• 别名: 1-[(1-{2-[3-(2-chlorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-4-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1822513
• LogD (pH = 7.4): 2.0903945
• Log P: 2.131672
• 摩尔折射率: 122.7075 cm^3
• 极化性: 42.090782 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.24
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5