N-[4-(3-methoxyphenyl)phenyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxamide

• ChemBase编号: 513235
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C25H29N3O4/c1-32-22-7-2-5-19(15-22)18-9-11-21(12-10-18)26-25(31)20-6-3-13-27(16-20)24(30)17-28-14-4-8-23(28)29/h2,5,7,9-12,15,20H,3-4,6,8,13-14,16-17H2,1H3,(H,26,31)
• InChIKey: VAWWFNVYYFFLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxamide
• 别名: N-(3'-methoxy-4-biphenylyl)-1-[(2-oxo-1-pyrrolidinyl)acetyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.922119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9153336
• LogD (pH = 7.4): 1.9153335
• Log P: 1.9153337
• 摩尔折射率: 122.9594 cm^3
• 极化性: 48.040947 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.85
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5