1-{3-[4-({[2-(3-chlorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 325404
• 分子式: C24H33ClN2O4
• 平均质量: 448.98282
• 单一同位素质量: 448.21288523
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2cc(Cl)ccc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCCc2cccc(c2)Cl)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H33ClN2O4/c1-30-24-14-19(15-26-10-7-18-3-2-4-20(25)13-18)5-6-23(24)31-17-22(29)16-27-11-8-21(28)9-12-27/h2-6,13-14,21-22,26,28-29H,7-12,15-17H2,1H3
• InChIKey: UHZVVWGFWAAFFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-({[2-(3-chlorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[4-({[2-(3-chlorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-{3-[4-({[2-(3-chlorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045742
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2658687
• LogD (pH = 7.4): -0.4477888
• Log P: 2.5398002
• 摩尔折射率: 124.1107 cm^3
• 极化性: 48.721676 Å^3
• 极化表面积: 74.19 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: 6
• 质子供体: 3
• Log P: 2.37
• LOG S: -3.48
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 10