1-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide

• ChemBase编号: 317105
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CN2CCC(C(=O)N)CC2)C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C19H27N3O2/c1-14-5-2-3-6-16(14)17-7-4-10-22(17)18(23)13-21-11-8-15(9-12-21)19(20)24/h2-3,5-6,15,17H,4,7-13H2,1H3,(H2,20,24)
• InChIKey: BOGWWHQENJVBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• 别名: 1-{2-[2-(2-methylphenyl)-1-pyrrolidinyl]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.07587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9483205
• LogD (pH = 7.4): 0.76976335
• Log P: 1.2781894
• 摩尔折射率: 94.7574 cm^3
• 极化性: 36.673336 Å^3
• 极化表面积: 66.64 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: 1.53
• LOG S: -2.91
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4