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

• ChemBase编号: 553800
• 分子式: C24H41N3O2
• 平均质量: 403.60124
• 单一同位素质量: 403.31987757
• SMILES: N1(Cc2cc(OCC(CN(C3CCCCC3)C)O)ccc2)CCC(CC1)N(C)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CN1CCC(CC1)N(C)C
• InChI: InChI=1S/C24H41N3O2/c1-25(2)21-12-14-27(15-13-21)17-20-8-7-11-24(16-20)29-19-23(28)18-26(3)22-9-5-4-6-10-22/h7-8,11,16,21-23,28H,4-6,9-10,12-15,17-19H2,1-3H3
• InChIKey: IMDOCQMOBYAFSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.217903
• LogD (pH = 7.4): -2.0980675
• Log P: 2.9713576
• 摩尔折射率: 121.5108 cm^3
• 极化性: 47.91229 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.02
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9