[4-({1-[4-(morpholine-4-carbonyl)pyridin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 684246
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccn2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)c1nccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H27N3O3/c26-16-18-3-1-17(2-4-18)13-19-6-8-25(15-19)21-14-20(5-7-23-21)22(27)24-9-11-28-12-10-24/h1-5,7,14,19,26H,6,8-13,15-16H2
• InChIKey: JHDWKXQEBYSCBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[4-(morpholine-4-carbonyl)pyridin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[4-(morpholine-4-carbonyl)pyridin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[4-(morpholin-4-ylcarbonyl)pyridin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.051071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.06453
• LogD (pH = 7.4): 2.1186216
• Log P: 2.11936
• 摩尔折射率: 110.114 cm^3
• 极化性: 41.18784 Å^3
• 极化表面积: 65.9 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.55
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5