1-{1-[(2-chlorophenyl)methyl]piperidin-3-yl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 858647
• 分子式: C20H26ClN5O
• 平均质量: 387.90634
• 单一同位素质量: 387.18258816
• SMILES: c1(nnn(c1)C1CN(Cc2c(Cl)cccc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccccc1Cl)NC1CCCC1
• InChI: InChI=1S/C20H26ClN5O/c21-18-10-4-1-6-15(18)12-25-11-5-9-17(13-25)26-14-19(23-24-26)20(27)22-16-7-2-3-8-16/h1,4,6,10,14,16-17H,2-3,5,7-9,11-13H2,(H,22,27)
• InChIKey: KDTJUPWAKMGIBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.834034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6545334
• LogD (pH = 7.4): 3.2926588
• Log P: 3.6478255
• 摩尔折射率: 117.9824 cm^3
• 极化性: 40.822716 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5