N-(3-chlorophenyl)-4-[4-(piperazin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 361941
• 分子式: C19H26ClN7O
• 平均质量: 403.90904
• 单一同位素质量: 403.18873617
• SMILES: n1n(cc(n1)CN1CCNCC1)C1CCN(C(=O)Nc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1CCC(CC1)n1nnc(c1)CN1CCNCC1
• InChI: InChI=1S/C19H26ClN7O/c20-15-2-1-3-16(12-15)22-19(28)26-8-4-18(5-9-26)27-14-17(23-24-27)13-25-10-6-21-7-11-25/h1-3,12,14,18,21H,4-11,13H2,(H,22,28)
• InChIKey: VZNASVULAXZAGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.096606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8440822
• LogD (pH = 7.4): -0.5313997
• Log P: 1.2726145
• 摩尔折射率: 121.7532 cm^3
• 极化性: 41.92872 Å^3
• 极化表面积: 78.32 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: 2
• Log P: 0.74
• LOG S: -2.78
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 4