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

• ChemBase编号: 403498
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c1(nnn(c1)C1CCN(C(=O)CC2CCCC2)CC1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)CC1CCCC1)C
• InChI: InChI=1S/C19H32N6O2/c1-23(2)12-9-20-19(27)17-14-25(22-21-17)16-7-10-24(11-8-16)18(26)13-15-5-3-4-6-15/h14-16H,3-13H2,1-2H3,(H,20,27)
• InChIKey: ODMTZKFJITZQGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.709013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2774632
• LogD (pH = 7.4): -0.5288979
• Log P: 0.61027676
• 摩尔折射率: 115.8392 cm^3
• 极化性: 39.875965 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.43
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6