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

• ChemBase编号: 396123
• 分子式: C24H41N3O3
• 平均质量: 419.60064
• 单一同位素质量: 419.31479219
• SMILES: N1(C2(CNCc3c(OCC(CN(C)C)O)ccc(c3)OC)CCCC2)CCCCC1
• Canonical SMILES: COc1ccc(c(c1)CNCC1(CCCC1)N1CCCCC1)OCC(CN(C)C)O
• InChI: InChI=1S/C24H41N3O3/c1-26(2)17-21(28)18-30-23-10-9-22(29-3)15-20(23)16-25-19-24(11-5-6-12-24)27-13-7-4-8-14-27/h9-10,15,21,25,28H,4-8,11-14,16-19H2,1-3H3
• InChIKey: BATMBJSGKJQTPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.080268
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9847116
• LogD (pH = 7.4): -0.8809332
• Log P: 2.752043
• 摩尔折射率: 122.6779 cm^3
• 极化性: 48.57103 Å^3
• 极化表面积: 57.2 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: 3.75
• LOG S: -1.67
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9