N-[(3-methoxyphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 461441
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(OC)ccc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C21H29N3O4/c1-28-18-6-2-5-16(13-18)14-22-21(27)17-8-9-20(26)24(15-17)12-4-11-23-10-3-7-19(23)25/h2,5-6,13,17H,3-4,7-12,14-15H2,1H3,(H,22,27)
• InChIKey: QJPZLHLLXNYMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-(3-methoxybenzyl)-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.238338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.016675938
• LogD (pH = 7.4): -0.016675737
• Log P: -0.016675727
• 摩尔折射率: 105.6872 cm^3
• 极化性: 40.819653 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.67
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7