N-cyclopropyl-1-{2-[1-(3-methylbenzoyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 519462
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nnn(c1)CCC1N(C(=O)c2cc(ccc2)C)CCCC1)C(=O)NC1CC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H27N5O2/c1-15-5-4-6-16(13-15)21(28)26-11-3-2-7-18(26)10-12-25-14-19(23-24-25)20(27)22-17-8-9-17/h4-6,13-14,17-18H,2-3,7-12H2,1H3,(H,22,27)
• InChIKey: SBKRBEMSTQHJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{2-[1-(3-methylbenzoyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{2-[1-(3-methylbenzoyl)piperidin-2-yl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-{2-[1-(3-methylbenzoyl)-2-piperidinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5291884
• LogD (pH = 7.4): 2.529175
• Log P: 2.5291889
• 摩尔折射率: 118.8123 cm^3
• 极化性: 40.271595 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.68
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6