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

• ChemBase编号: 824710
• 分子式: C26H38N2O3
• 平均质量: 426.59152
• 单一同位素质量: 426.28824309
• SMILES: c1(CN(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN(CC1CCCN(C1)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C26H38N2O3/c1-3-27(21-24-10-4-5-12-26(24)31-17-16-29)19-23-9-7-14-28(20-23)15-13-22-8-6-11-25(18-22)30-2/h4-6,8,10-12,18,23,29H,3,7,9,13-17,19-21H2,1-2H3
• InChIKey: GPASWASNZDZEQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4992741
• LogD (pH = 7.4): 1.2704662
• Log P: 3.808104
• 摩尔折射率: 128.1059 cm^3
• 极化性: 49.939503 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: 4.07
• LOG S: -2.58
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10