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

• ChemBase编号: 561465
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCCN2CCOCC2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CCCN1CCOCC1
• InChI: InChI=1S/C20H30N2O3/c23-16-19-4-1-3-17(14-19)13-18-6-8-22(15-18)20(24)5-2-7-21-9-11-25-12-10-21/h1,3-4,14,18,23H,2,5-13,15-16H2
• InChIKey: NOFVFZSPWNTZLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5007105
• LogD (pH = 7.4): 0.98658496
• Log P: 1.197529
• 摩尔折射率: 99.7417 cm^3
• 极化性: 38.69134 Å^3
• 极化表面积: 53.01 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: 0.99
• LOG S: -2.57
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7