3-methoxy-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 751102
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(c2cc(NC(=O)N3CC(OC)CCC3)ccc2C)C(=O)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)Nc1ccc(c(c1)N1CCCC1=O)C
• InChI: InChI=1S/C18H25N3O3/c1-13-7-8-14(11-16(13)21-10-4-6-17(21)22)19-18(23)20-9-3-5-15(12-20)24-2/h7-8,11,15H,3-6,9-10,12H2,1-2H3,(H,19,23)
• InChIKey: XCYZSMMHGXECIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-methoxy-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 3-methoxy-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.501293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5855526
• LogD (pH = 7.4): 1.5855522
• Log P: 1.5855526
• 摩尔折射率: 93.5612 cm^3
• 极化性: 35.12885 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.43
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3