5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-2-methoxyphenol

• ChemBase编号: 462019
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C22H28N2O3/c1-23(2)15-16-7-9-17(10-8-16)19-6-4-5-13-24(19)22(26)18-11-12-21(27-3)20(25)14-18/h7-12,14,19,25H,4-6,13,15H2,1-3H3
• InChIKey: QVSSFXBYRXGOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-2-methoxyphenol
• IUPAC传统名: 5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-2-methoxyphenol
• 别名: 5-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.4270115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23386666
• LogD (pH = 7.4): 1.8622673
• Log P: 2.9465084
• 摩尔折射率: 108.3414 cm^3
• 极化性: 41.399292 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5