1-(1-benzylpiperidin-3-yl)-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 636954
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nnn(c1)C1CN(Cc2ccccc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccccc1)NC1CCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(21-17-9-4-5-10-17)19-15-25(23-22-19)18-11-6-12-24(14-18)13-16-7-2-1-3-8-16/h1-3,7-8,15,17-18H,4-6,9-14H2,(H,21,26)
• InChIKey: OKZCFUDDXRNCQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-3-yl)-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-3-yl)-N-cyclopentyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-benzyl-3-piperidinyl)-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.83418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23295991
• LogD (pH = 7.4): 1.9954134
• Log P: 3.0437808
• 摩尔折射率: 113.1776 cm^3
• 极化性: 38.939953 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: 3.77
• LOG S: -4.5
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5