1-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 359252
• 分子式: C20H24ClN5O2
• 平均质量: 401.88986
• 单一同位素质量: 401.16185271
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c(Cl)cccc2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)C(=O)c1ccccc1Cl)NC1CCCC1
• InChI: InChI=1S/C20H24ClN5O2/c21-17-8-4-3-7-16(17)20(28)25-11-9-15(10-12-25)26-13-18(23-24-26)19(27)22-14-5-1-2-6-14/h3-4,7-8,13-15H,1-2,5-6,9-12H2,(H,22,27)
• InChIKey: DGHXIYPMZXZIHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5470178
• LogD (pH = 7.4): 2.547004
• Log P: 2.547018
• 摩尔折射率: 118.5323 cm^3
• 极化性: 40.433643 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -6.06
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4