1-(2-methoxy-5-{[4-(3-methoxypropyl)piperidin-1-yl]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 735303
• 分子式: C24H42N2O4
• 平均质量: 422.60128
• 单一同位素质量: 422.31445783
• SMILES: N1(Cc2cc(OCC(CN(C(C)C)C)O)c(cc2)OC)CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)Cc1ccc(c(c1)OCC(CN(C(C)C)C)O)OC
• InChI: InChI=1S/C24H42N2O4/c1-19(2)25(3)17-22(27)18-30-24-15-21(8-9-23(24)29-5)16-26-12-10-20(11-13-26)7-6-14-28-4/h8-9,15,19-20,22,27H,6-7,10-14,16-18H2,1-5H3
• InChIKey: GKFKRIVXKUPEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[4-(3-methoxypropyl)piperidin-1-yl]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-5-{[4-(3-methoxypropyl)piperidin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-5-{[4-(3-methoxypropyl)-1-piperidinyl]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2300344
• LogD (pH = 7.4): -0.035096932
• Log P: 2.993963
• 摩尔折射率: 123.2486 cm^3
• 极化性: 48.46298 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.62
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10