2-methyl-4-{3-[3-(phenoxymethyl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 597123
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(COc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCCC(C1)COc1ccccc1
• InChI: InChI=1S/C24H31NO3/c1-24(2,27)14-13-19-8-6-10-21(16-19)23(26)25-15-7-9-20(17-25)18-28-22-11-4-3-5-12-22/h3-6,8,10-12,16,20,27H,7,9,13-15,17-18H2,1-2H3
• InChIKey: KWLSLTRHQUTAKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[3-(phenoxymethyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[3-(phenoxymethyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[3-(phenoxymethyl)-1-piperidinyl]carbonyl}phenyl)-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): 4.0886383
• LogD (pH = 7.4): 4.088639
• Log P: 4.088639
• 摩尔折射率: 112.8621 cm^3
• 极化性: 43.504967 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: 3.32
• LOG S: -4.82
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7