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

• ChemBase编号: 316692
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C23H28N2O3/c26-17-20-5-3-4-18(15-20)14-19-8-9-25(16-19)23(27)21-6-1-2-7-22(21)24-10-12-28-13-11-24/h1-7,15,19,26H,8-14,16-17H2
• InChIKey: DKXQTIRBHPVXCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: (3-{[1-(2-morpholin-4-ylbenzoyl)pyrrolidin-3-yl]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): 2.7425745
• LogD (pH = 7.4): 2.7425747
• Log P: 2.742575
• 摩尔折射率: 111.9574 cm^3
• 极化性: 42.155792 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.55
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5