1-(1-{[3-(4-chlorophenoxy)phenyl]methyl}piperidin-4-yl)-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 834013
• 分子式: C24H26ClN5O2
• 平均质量: 451.94854
• 单一同位素质量: 451.17750278
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(Oc3ccc(Cl)cc3)ccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1)CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C24H26ClN5O2/c25-18-4-8-21(9-5-18)32-22-3-1-2-17(14-22)15-29-12-10-20(11-13-29)30-16-23(27-28-30)24(31)26-19-6-7-19/h1-5,8-9,14,16,19-20H,6-7,10-13,15H2,(H,26,31)
• InChIKey: GIUHUWYCKZXMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(4-chlorophenoxy)phenyl]methyl}piperidin-4-yl)-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(1-{[3-(4-chlorophenoxy)phenyl]methyl}piperidin-4-yl)-N-cyclopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[3-(4-chlorophenoxy)benzyl]-4-piperidinyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.168629
• LogD (pH = 7.4): 2.9427423
• Log P: 3.8015723
• 摩尔折射率: 135.242 cm^3
• 极化性: 47.45492 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.11
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7