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

• ChemBase编号: 324928
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(CC(CN2CCOCC2)(C)C)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C21H34N2O2/c1-21(2,16-22-8-10-25-11-9-22)17-23-7-6-19(14-23)12-18-4-3-5-20(13-18)15-24/h3-5,13,19,24H,6-12,14-17H2,1-2H3
• InChIKey: VWJGTUOPBQKBHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5208452
• LogD (pH = 7.4): -0.18195572
• Log P: 2.6037416
• 摩尔折射率: 104.2309 cm^3
• 极化性: 40.78954 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.67
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7