N-(5-chloro-2-methoxyphenyl)-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 530367
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)Nc2cc(ccc2OC)Cl)CC1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(CC1)n1nnc(c1)C1CC1)Cl
• InChI: InChI=1S/C18H22ClN5O2/c1-26-17-5-4-13(19)10-15(17)20-18(25)23-8-6-14(7-9-23)24-11-16(21-22-24)12-2-3-12/h4-5,10-12,14H,2-3,6-9H2,1H3,(H,20,25)
• InChIKey: YUWUFODKLQCHHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• 别名: N-(5-chloro-2-methoxyphenyl)-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.704249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5391653
• LogD (pH = 7.4): 2.5391488
• Log P: 2.5391693
• 摩尔折射率: 111.4312 cm^3
• 极化性: 37.667393 Å^3
• 极化表面积: 72.28 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: 1.75
• LOG S: -3.44
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4