1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 759194
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCN2CCOCC2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCN1CCOCC1
• InChI: InChI=1S/C19H28N2O3/c22-15-17-3-1-16(2-4-17)13-18-5-8-21(14-18)19(23)6-7-20-9-11-24-12-10-20/h1-4,18,22H,5-15H2
• InChIKey: ODGTVCQOEOMSLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7309592
• LogD (pH = 7.4): 0.7202337
• Log P: 0.9088677
• 摩尔折射率: 94.9867 cm^3
• 极化性: 36.850323 Å^3
• 极化表面积: 53.01 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: 0.78
• LOG S: -2.29
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6