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

• ChemBase编号: 547500
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nnn(c1)C1CN(CCCc2ccccc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)CCCc1ccccc1)NC1CCCC1
• InChI: InChI=1S/C22H31N5O/c28-22(23-19-11-4-5-12-19)21-17-27(25-24-21)20-13-7-15-26(16-20)14-6-10-18-8-2-1-3-9-18/h1-3,8-9,17,19-20H,4-7,10-16H2,(H,23,28)
• InChIKey: NIJVTORPUWNCKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.834825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53181744
• LogD (pH = 7.4): 2.0791113
• Log P: 3.7770107
• 摩尔折射率: 122.5336 cm^3
• 极化性: 42.549038 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.49
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7