N-[3-(4-chlorophenoxy)propyl]-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 416623
• 分子式: C19H26ClN5O2
• 平均质量: 391.89504
• 单一同位素质量: 391.17750278
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(CCCOc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)OCCCN(C(=O)c1nnn(c1)CC1CCCNC1)C
• InChI: InChI=1S/C19H26ClN5O2/c1-24(10-3-11-27-17-7-5-16(20)6-8-17)19(26)18-14-25(23-22-18)13-15-4-2-9-21-12-15/h5-8,14-15,21H,2-4,9-13H2,1H3
• InChIKey: KEGPQHRNEUBDAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chlorophenoxy)propyl]-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(4-chlorophenoxy)propyl]-N-methyl-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(4-chlorophenoxy)propyl]-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0729942
• LogD (pH = 7.4): -0.6021886
• Log P: 2.1580424
• 摩尔折射率: 116.9162 cm^3
• 极化性: 40.401962 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.08
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8