1-cyclopropyl-N-{[4-(morpholin-4-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 664009
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(CC(C(=O)NCc2ccc(N3CCOCC3)cc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c24-19-8-3-16(14-23(19)18-6-7-18)20(25)21-13-15-1-4-17(5-2-15)22-9-11-26-12-10-22/h1-2,4-5,16,18H,3,6-14H2,(H,21,25)
• InChIKey: KRILWUMIGUBXHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{[4-(morpholin-4-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{[4-(morpholin-4-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[4-(4-morpholinyl)benzyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9635762
• LogD (pH = 7.4): 0.9636016
• Log P: 0.96360195
• 摩尔折射率: 99.8873 cm^3
• 极化性: 38.182236 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.74
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5