[5-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol

• ChemBase编号: 517303
• 分子式: C27H40N2O3
• 平均质量: 440.6181
• 单一同位素质量: 440.30389315
• SMILES: c1(c(OC(C)C)ccc(c1)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC)CO
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C27H40N2O3/c1-21(2)32-27-10-7-24(17-25(27)20-30)19-29(18-23-11-14-28(3)15-12-23)16-13-22-5-8-26(31-4)9-6-22/h5-10,17,21,23,30H,11-16,18-20H2,1-4H3
• InChIKey: GKIADXZHPILRNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol
• IUPAC传统名: [2-isopropoxy-5-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)phenyl]methanol
• 别名: [2-isopropoxy-5-({[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amino}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.671691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6570396
• LogD (pH = 7.4): -0.40822664
• Log P: 4.1058745
• 摩尔折射率: 133.1471 cm^3
• 极化性: 51.777 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: 4.22
• LOG S: -2.57
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9