1-(carbamoylmethyl)-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 417306
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(c2ccc(cc2)C)CC(CNC(=O)C2CCN(CC(=O)N)CC2)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCC1CCN(C1)c1ccc(cc1)C
• InChI: InChI=1S/C20H30N4O2/c1-15-2-4-18(5-3-15)24-11-6-16(13-24)12-22-20(26)17-7-9-23(10-8-17)14-19(21)25/h2-5,16-17H,6-14H2,1H3,(H2,21,25)(H,22,26)
• InChIKey: KCQWLAUOUUXIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{[1-(4-methylphenyl)-3-pyrrolidinyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.723985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3208348
• LogD (pH = 7.4): 0.5624571
• Log P: 0.8399908
• 摩尔折射率: 104.1047 cm^3
• 极化性: 39.659245 Å^3
• 极化表面积: 78.67 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: 3
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.33
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6