1-(5-{[4-(dimethylamino)piperidin-1-yl]methyl}-2-methoxyphenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 472122
• 分子式: C22H39N3O3
• 平均质量: 393.56336
• 单一同位素质量: 393.29914212
• SMILES: N1(Cc2cc(OCC(CN(C(C)C)C)O)c(cc2)OC)CCC(CC1)N(C)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN1CCC(CC1)N(C)C
• InChI: InChI=1S/C22H39N3O3/c1-17(2)24(5)15-20(26)16-28-22-13-18(7-8-21(22)27-6)14-25-11-9-19(10-12-25)23(3)4/h7-8,13,17,19-20,26H,9-12,14-16H2,1-6H3
• InChIKey: KHJCGRNWERDOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[4-(dimethylamino)piperidin-1-yl]methyl}-2-methoxyphenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-(5-{[4-(dimethylamino)piperidin-1-yl]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-(5-{[4-(dimethylamino)piperidin-1-yl]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079151
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.969067
• LogD (pH = 7.4): -2.748414
• Log P: 1.7877988
• 摩尔折射率: 116.1272 cm^3
• 极化性: 45.6182 Å^3
• 极化表面积: 48.41 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: 1
• Log P: 2.02
• LOG S: -2.79
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10