1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol

• ChemBase编号: 647414
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N(CC(COc1c(cc(CN2CCCC2)cc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN1CCCC1
• InChI: InChI=1S/C22H36N2O3/c1-23(19-8-4-3-5-9-19)16-20(25)17-27-21-11-10-18(14-22(21)26-2)15-24-12-6-7-13-24/h10-11,14,19-20,25H,3-9,12-13,15-17H2,1-2H3
• InChIKey: ZUONQBWSNIFSCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(1-pyrrolidinylmethyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1393158
• LogD (pH = 7.4): -0.29601046
• Log P: 3.1926777
• 摩尔折射率: 110.0639 cm^3
• 极化性: 43.36078 Å^3
• 极化表面积: 45.17 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: 3.57
• LOG S: -2.35
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8