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

• ChemBase编号: 449744
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(CC(CN(Cc2ccc(cc2)OCCO)C)CCC1)CCc1c(OC)cccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C25H36N2O3/c1-26(18-21-9-11-24(12-10-21)30-17-16-28)19-22-6-5-14-27(20-22)15-13-23-7-3-4-8-25(23)29-2/h3-4,7-12,22,28H,5-6,13-20H2,1-2H3
• InChIKey: JNHNCCGROFQABS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenoxy)ethanol
• 别名: 2-(4-{[({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)(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): -2.0909262
• LogD (pH = 7.4): 0.6058611
• Log P: 3.4512959
• 摩尔折射率: 123.3573 cm^3
• 极化性: 48.09538 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.23
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10