1-cycloheptyl-5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)piperidin-2-one

• ChemBase编号: 355079
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(CC(C(=O)N2CCC(CC2)(c2ccccc2)O)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C24H34N2O3/c27-22-13-12-19(18-26(22)21-10-6-1-2-7-11-21)23(28)25-16-14-24(29,15-17-25)20-8-4-3-5-9-20/h3-5,8-9,19,21,29H,1-2,6-7,10-18H2
• InChIKey: ZZIWWIBIIKJIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)piperidin-2-one
• IUPAC传统名: 1-cycloheptyl-5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)piperidin-2-one
• 别名: 1-cycloheptyl-5-[(4-hydroxy-4-phenyl-1-piperidinyl)carbonyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 13.997465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3178368
• LogD (pH = 7.4): 2.3178375
• Log P: 2.3178375
• 摩尔折射率: 113.2988 cm^3
• 极化性: 44.321175 Å^3
• 极化表面积: 60.85 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: 2.58
• LOG S: -4.77
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3