2-methoxy-4-[(1E)-3-[({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]prop-1-en-1-yl]phenol

• ChemBase编号: 502636
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: N1(CCc2c(OC)cccc2)CCC(CN(C/C=C/c2cc(c(cc2)O)OC)C)CC1
• Canonical SMILES: COc1cc(/C=C/CN(CC2CCN(CC2)CCc2ccccc2OC)C)ccc1O
• InChI: InChI=1S/C26H36N2O3/c1-27(15-6-7-21-10-11-24(29)26(19-21)31-3)20-22-12-16-28(17-13-22)18-14-23-8-4-5-9-25(23)30-2/h4-11,19,22,29H,12-18,20H2,1-3H3/b7-6+
• InChIKey: VAABLVVLXAEYGW-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[(1E)-3-[({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]prop-1-en-1-yl]phenol
• IUPAC传统名: 2-methoxy-4-[(1E)-3-[({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]prop-1-en-1-yl]phenol
• 别名: 2-methoxy-4-{(1E)-3-[({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]-1-propen-1-yl}phenol

理论计算性质

JChem

• Acid pKa: 10.16306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2096775
• LogD (pH = 7.4): 0.6528162
• Log P: 3.9388223
• 摩尔折射率: 129.4633 cm^3
• 极化性: 49.766045 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.25
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8