[4-({1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 634600
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(CC(N2CCOCC2)(C)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H32N2O2/c1-20(2,22-9-11-24-12-10-22)16-21-8-7-19(14-21)13-17-3-5-18(15-23)6-4-17/h3-6,19,23H,7-16H2,1-2H3
• InChIKey: ZGQRACVTDVPGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[2-methyl-2-(4-morpholinyl)propyl]-3-pyrrolidinyl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.051087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2613975
• LogD (pH = 7.4): -0.5543847
• Log P: 2.2692585
• 摩尔折射率: 99.6632 cm^3
• 极化性: 38.944912 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.38
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6