2-(pyrrolidin-1-ylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 511158
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: C(=O)(N1C(CN2CCCC2)CCCC1)Nc1cc(n2nnnc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CN1CCCC1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H25N7O/c26-18(20-15-6-5-8-16(12-15)25-14-19-21-22-25)24-11-2-1-7-17(24)13-23-9-3-4-10-23/h5-6,8,12,14,17H,1-4,7,9-11,13H2,(H,20,26)
• InChIKey: XMYJQQNMLKYCTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-ylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(pyrrolidin-1-ylmethyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 2-(pyrrolidin-1-ylmethyl)-N-[3-(1H-tetrazol-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.124586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5476615
• LogD (pH = 7.4): 5.3989486E-4
• Log P: 1.6967623
• 摩尔折射率: 103.6983 cm^3
• 极化性: 38.321194 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.83
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4