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

• ChemBase编号: 491777
• 分子式: C24H40N2O4
• 平均质量: 420.5854
• 单一同位素质量: 420.29880777
• SMILES: N1(Cc2cc(c(OCC(CN(C3CCCCC3)C)O)cc2)OC)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)Cc1ccc(c(c1)OC)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C24H40N2O4/c1-25(21-6-4-3-5-7-21)16-22(28)18-30-23-9-8-20(14-24(23)29-2)15-26-12-10-19(17-27)11-13-26/h8-9,14,19,21-22,27-28H,3-7,10-13,15-18H2,1-2H3
• InChIKey: LLSDZPYPXWJLMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.467715
• LogD (pH = 7.4): -0.59655064
• Log P: 2.5655406
• 摩尔折射率: 121.0652 cm^3
• 极化性: 47.66031 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 2.66
• LOG S: -2.47
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9