4-[4-(4-methoxy-4-phenylpiperidine-1-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 695340
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: C(=O)(N1CCC(CC1)(c1ccccc1)OC)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: COC1(CCN(CC1)C(=O)c1ccc(cc1)CCC(O)(C)C)c1ccccc1
• InChI: InChI=1S/C24H31NO3/c1-23(2,27)14-13-19-9-11-20(12-10-19)22(26)25-17-15-24(28-3,16-18-25)21-7-5-4-6-8-21/h4-12,27H,13-18H2,1-3H3
• InChIKey: ZMKHAXHHAZZSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methoxy-4-phenylpiperidine-1-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[4-(4-methoxy-4-phenylpiperidine-1-carbonyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-{4-[(4-methoxy-4-phenyl-1-piperidinyl)carbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5436978
• LogD (pH = 7.4): 3.543698
• Log P: 3.543698
• 摩尔折射率: 113.1364 cm^3
• 极化性: 43.51461 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.36
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6