1-[(1-{6-[(3-hydroxypropyl)(methyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 541067
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N(CCCO)C)cc1
• Canonical SMILES: OCCCN(c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C20H30N4O3/c1-22(9-3-13-25)18-6-5-17(14-21-18)20(27)23-11-7-16(8-12-23)15-24-10-2-4-19(24)26/h5-6,14,16,25H,2-4,7-13,15H2,1H3
• InChIKey: YOIYWFIJQQOROI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{6-[(3-hydroxypropyl)(methyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{6-[(3-hydroxypropyl)(methyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-{[1-({6-[(3-hydroxypropyl)(methyl)amino]pyridin-3-yl}carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.932604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.026431972
• LogD (pH = 7.4): 0.06590468
• Log P: 0.06722911
• 摩尔折射率: 106.1083 cm^3
• 极化性: 39.58196 Å^3
• 极化表面积: 76.98 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: -0.2
• LOG S: -3.07
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 7