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

• ChemBase编号: 541214
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(nnn(c1)CCC1N(C(=O)CC2CCCC2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1)CC1CCCC1
• InChI: InChI=1S/C20H31N5O2/c26-19(13-15-5-1-2-6-15)25-11-4-3-7-17(25)10-12-24-14-18(22-23-24)20(27)21-16-8-9-16/h14-17H,1-13H2,(H,21,27)
• InChIKey: DAENOGZXVHOGIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2-cyclopentylacetyl)piperidin-2-yl]ethyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[1-(2-cyclopentylacetyl)piperidin-2-yl]ethyl}-N-cyclopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[1-(cyclopentylacetyl)-2-piperidinyl]ethyl}-N-cyclopropyl-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): 2.0191257
• LogD (pH = 7.4): 2.0191143
• Log P: 2.019128
• 摩尔折射率: 114.2769 cm^3
• 极化性: 39.462387 Å^3
• 极化表面积: 80.12 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: 1.53
• LOG S: -5.65
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7