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

• ChemBase编号: 369492
• 分子式: C26H38N2O3
• 平均质量: 426.59152
• 单一同位素质量: 426.28824309
• SMILES: N1(CC(CN(Cc2cc(OCCO)ccc2)CC)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN(CC1CCCN(C1)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C26H38N2O3/c1-3-27(19-23-8-5-11-26(18-23)31-16-15-29)20-24-9-6-13-28(21-24)14-12-22-7-4-10-25(17-22)30-2/h4-5,7-8,10-11,17-18,24,29H,3,6,9,12-16,19-21H2,1-2H3
• InChIKey: NIJYPIQMJSOHTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7714094
• LogD (pH = 7.4): 0.86723614
• Log P: 3.808104
• 摩尔折射率: 128.1059 cm^3
• 极化性: 49.93929 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: -3.09
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10