2-(3-{[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 453840
• 分子式: C27H40N2O3
• 平均质量: 440.6181
• 单一同位素质量: 440.30389315
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(Cc2cc(OCCO)ccc2)CC(C)C)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C27H40N2O3/c1-22(2)18-29(20-24-7-6-9-26(17-24)32-16-15-30)19-23-11-13-28(14-12-23)21-25-8-4-5-10-27(25)31-3/h4-10,17,22-23,30H,11-16,18-21H2,1-3H3
• InChIKey: HIZKTBGLPMZFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]methyl}phenoxy)ethanol
• 别名: 2-{3-[(isobutyl{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}amino)methyl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.102182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1035054
• LogD (pH = 7.4): 0.19917215
• Log P: 4.3653812
• 摩尔折射率: 132.4453 cm^3
• 极化性: 51.860218 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.86
• LOG S: -2.98
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10