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

• ChemBase编号: 779812
• 分子式: C24H41N3O3
• 平均质量: 419.60064
• 单一同位素质量: 419.31479219
• SMILES: N1(C2CCN(Cc3cc(c(OCC(CN(C(C)C)C)O)cc3)OC)CC2)CCCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C24H41N3O3/c1-19(2)25(3)17-22(28)18-30-23-8-7-20(15-24(23)29-4)16-26-13-9-21(10-14-26)27-11-5-6-12-27/h7-8,15,19,21-22,28H,5-6,9-14,16-18H2,1-4H3
• InChIKey: IHOBRCAEVMZGMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079214
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.5637617
• LogD (pH = 7.4): -2.6459308
• Log P: 2.1935961
• 摩尔折射率: 123.6682 cm^3
• 极化性: 48.573242 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: 2.35
• LOG S: -1.55
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8