N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 844005
• 分子式: C18H20ClN7O
• 平均质量: 385.8507
• 单一同位素质量: 385.14178598
• SMILES: C(=O)(N1CC(Cn2cncc2)CCC1)Nc1c(n2ncnc2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)N1CCCC(C1)Cn1ccnc1)n1ncnc1
• InChI: InChI=1S/C18H20ClN7O/c19-15-3-4-17(26-13-21-11-22-26)16(8-15)23-18(27)25-6-1-2-14(10-25)9-24-7-5-20-12-24/h3-5,7-8,11-14H,1-2,6,9-10H2,(H,23,27)
• InChIKey: MFZHJBYSBLTTNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide
• 别名: N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.143583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2126682
• LogD (pH = 7.4): 1.6769656
• Log P: 1.7453523
• 摩尔折射率: 105.8234 cm^3
• 极化性: 39.317806 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.16
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4