1-[cyclohexyl(methyl)amino]-3-(4-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase编号: 497454
• 分子式: C25H42N2O4
• 平均质量: 434.61198
• 单一同位素质量: 434.31445783
• SMILES: N1(Cc2cc(c(OCC(CN(C3CCCCC3)C)O)cc2)OC)CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)Cc1ccc(c(c1)OC)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C25H42N2O4/c1-26(22-6-4-3-5-7-22)18-23(29)19-31-24-9-8-21(16-25(24)30-2)17-27-13-10-20(11-14-27)12-15-28/h8-9,16,20,22-23,28-29H,3-7,10-15,17-19H2,1-2H3
• InChIKey: OXQLBDTVNAGBKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-(4-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-(4-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-(4-{[4-(2-hydroxyethyl)-1-piperidinyl]methyl}-2-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079429
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3274596
• LogD (pH = 7.4): -0.46998346
• Log P: 2.9321554
• 摩尔折射率: 125.7432 cm^3
• 极化性: 49.502407 Å^3
• 极化表面积: 65.4 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: 2
• Log P: 3.19
• LOG S: -2.8
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10