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

• ChemBase编号: 602061
• 分子式: C21H26ClN5O2
• 平均质量: 415.91644
• 单一同位素质量: 415.17750278
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2cc(Cl)ccc2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H26ClN5O2/c22-16-5-3-4-15(12-16)13-20(28)26-10-8-18(9-11-26)27-14-19(24-25-27)21(29)23-17-6-1-2-7-17/h3-5,12,14,17-18H,1-2,6-11,13H2,(H,23,29)
• InChIKey: XMCDYUAAYNTIID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-N-cyclopentyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(3-chlorophenyl)acetyl]-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): 2.5271833
• LogD (pH = 7.4): 2.5271695
• Log P: 2.5271835
• 摩尔折射率: 122.5837 cm^3
• 极化性: 42.45636 Å^3
• 极化表面积: 80.12 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: 1.32
• LOG S: -6.07
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5