1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one

• ChemBase编号: 384238
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: n1(nncn1)CC(=O)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)Cn1nncn1
• InChI: InChI=1S/C18H29N7O2/c26-17(13-25-20-14-19-21-25)22-10-5-16(6-11-22)24-9-3-4-15(12-24)18(27)23-7-1-2-8-23/h14-16H,1-13H2
• InChIKey: AOSRZKGXPMBZBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(1,2,3,4-tetrazol-2-yl)ethanone
• 别名: 3-(pyrrolidin-1-ylcarbonyl)-1'-(2H-tetrazol-2-ylacetyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.1053004
• LogD (pH = 7.4): -2.8110077
• Log P: -0.7232115
• 摩尔折射率: 113.7609 cm^3
• 极化性: 38.5106 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.62
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4