1-cyclopentanecarbonyl-N-(quinolin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 655761
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCc2nc3c(cc2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H27N3O2/c26-21(23-15-19-10-9-16-5-3-4-8-20(16)24-19)17-11-13-25(14-12-17)22(27)18-6-1-2-7-18/h3-5,8-10,17-18H,1-2,6-7,11-15H2,(H,23,26)
• InChIKey: IKBCXGOSICCHNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-(quinolin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-(quinolin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-(2-quinolinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.563186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5347893
• LogD (pH = 7.4): 2.5393822
• Log P: 2.539441
• 摩尔折射率: 103.973 cm^3
• 极化性: 41.846954 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.66
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4