2-methoxy-5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}phenol

• ChemBase编号: 824032
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C22H27NO4/c1-26-19-7-3-5-16(13-19)8-9-17-6-4-12-23(15-17)22(25)18-10-11-21(27-2)20(24)14-18/h3,5,7,10-11,13-14,17,24H,4,6,8-9,12,15H2,1-2H3
• InChIKey: SRFUHDCEEGZQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-methoxy-5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}phenol
• 别名: 2-methoxy-5-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 9.267687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8905368
• LogD (pH = 7.4): 3.8848035
• Log P: 3.8906107
• 摩尔折射率: 105.7477 cm^3
• 极化性: 40.47964 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.13
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6