2-{4-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 361854
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: N1(CC(N(Cc2cc(OC)ccc2)CC1)CCO)C1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C27H39N3O2/c1-21-6-4-9-27(22(21)2)28-13-10-24(11-14-28)30-16-15-29(25(20-30)12-17-31)19-23-7-5-8-26(18-23)32-3/h4-9,18,24-25,31H,10-17,19-20H2,1-3H3
• InChIKey: YAEUAZNKYXGVKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[1-(2,3-dimethylphenyl)-4-piperidinyl]-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8194571
• LogD (pH = 7.4): 2.5117948
• Log P: 3.9784849
• 摩尔折射率: 133.9739 cm^3
• 极化性: 51.445305 Å^3
• 极化表面积: 39.18 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: 4
• 质子供体: 1
• Log P: 4.89
• LOG S: -3.98
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6