1-cyclopropyl-6-oxo-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 313304
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(CC(C(=O)NCC2(c3ccccc3)CCOCC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H28N2O3/c24-19-9-6-16(14-23(19)18-7-8-18)20(25)22-15-21(10-12-26-13-11-21)17-4-2-1-3-5-17/h1-5,16,18H,6-15H2,(H,22,25)
• InChIKey: MIRKQCLZSQKZDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-oxo-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-6-oxo-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopropyl-6-oxo-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.742349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2831768
• LogD (pH = 7.4): 1.283177
• Log P: 1.283177
• 摩尔折射率: 99.5582 cm^3
• 极化性: 38.87613 Å^3
• 极化表面积: 58.64 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: 1.11
• LOG S: -2.72
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5