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

• ChemBase编号: 816755
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nnn(c1)C1CCN(C(=O)CC2CCCC2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)CC1CCCC1)CC
• InChI: InChI=1S/C19H31N5O2/c1-3-22(4-2)19(26)17-14-24(21-20-17)16-9-11-23(12-10-16)18(25)13-15-7-5-6-8-15/h14-16H,3-13H2,1-2H3
• InChIKey: LRMGZEAOTICYCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5289234
• LogD (pH = 7.4): 1.5289242
• Log P: 1.5289242
• 摩尔折射率: 112.214 cm^3
• 极化性: 38.346554 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.86
• LOG S: -3.48
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4