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

• ChemBase编号: 552200
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: N1(C(=O)CCC(C(=O)NCC2(c3ccccc3)CCOCC2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C27H34N2O3/c30-25-14-13-23(20-29(25)17-7-10-22-8-3-1-4-9-22)26(31)28-21-27(15-18-32-19-16-27)24-11-5-2-6-12-24/h1-6,8-9,11-12,23H,7,10,13-21H2,(H,28,31)
• InChIKey: KBCMKQNWZHQYJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.749304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2753153
• LogD (pH = 7.4): 3.2753155
• Log P: 3.2753155
• 摩尔折射率: 126.3156 cm^3
• 极化性: 49.199036 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.63
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8