1-(isoquinolin-5-ylmethyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 537940
• 分子式: C23H23N7O
• 平均质量: 413.47502
• 单一同位素质量: 413.19640839
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(Cc3c4c(cncc4)ccc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc2c1ccnc2)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C23H23N7O/c31-23(26-20-4-6-21(7-5-20)30-16-25-27-28-30)17-9-12-29(13-10-17)15-19-3-1-2-18-14-24-11-8-22(18)19/h1-8,11,14,16-17H,9-10,12-13,15H2,(H,26,31)
• InChIKey: MIRYGDYQMYBSML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(isoquinolin-5-ylmethyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(isoquinolin-5-ylmethyl)-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(5-isoquinolinylmethyl)-N-[4-(1H-tetrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.945747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0561969
• LogD (pH = 7.4): 0.51342404
• Log P: 2.231284
• 摩尔折射率: 122.4881 cm^3
• 极化性: 46.754944 Å^3
• 极化表面积: 88.83 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: 7
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.04
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5