4-{3-[4-(benzyloxy)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 566130
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: C(=O)(N1CCC(CC1)OCc1ccccc1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C24H31NO3/c1-24(2,27)14-11-19-9-6-10-21(17-19)23(26)25-15-12-22(13-16-25)28-18-20-7-4-3-5-8-20/h3-10,17,22,27H,11-16,18H2,1-2H3
• InChIKey: UJKDQOLZINAUGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(benzyloxy)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[4-(benzyloxy)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[4-(benzyloxy)-1-piperidinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.619929
• LogD (pH = 7.4): 3.6199293
• Log P: 3.6199293
• 摩尔折射率: 113.2468 cm^3
• 极化性: 43.51561 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.56
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7