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

• ChemBase编号: 402657
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cc(ccc2)C)CC1)C(=O)NC1CCCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-15-5-4-6-16(13-15)21(28)25-11-9-18(10-12-25)26-14-19(23-24-26)20(27)22-17-7-2-3-8-17/h4-6,13-14,17-18H,2-3,7-12H2,1H3,(H,22,27)
• InChIKey: RLKUTNCELQBUGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-[1-(3-methylbenzoyl)-4-piperidinyl]-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): 2.4563944
• LogD (pH = 7.4): 2.4563808
• Log P: 2.456395
• 摩尔折射率: 118.7687 cm^3
• 极化性: 40.271477 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: 1.16
• LOG S: -6.08
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4