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

• ChemBase编号: 365883
• 分子式: C21H26ClN5O3
• 平均质量: 431.91584
• 单一同位素质量: 431.1724174
• SMILES: c1(nnn(c1)CCC1N(C(=O)COc2ccc(Cl)cc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H26ClN5O3/c22-15-4-8-18(9-5-15)30-14-20(28)27-11-2-1-3-17(27)10-12-26-13-19(24-25-26)21(29)23-16-6-7-16/h4-5,8-9,13,16-17H,1-3,6-7,10-12,14H2,(H,23,29)
• InChIKey: KCSOIOINPWSPLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.84312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.282541
• LogD (pH = 7.4): 2.2825274
• Log P: 2.2825413
• 摩尔折射率: 123.8675 cm^3
• 极化性: 43.16509 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.66
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8