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

• ChemBase编号: 765381
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(c2cc(CO)ccc2)cc1
• Canonical SMILES: OCc1cccc(c1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C23H27N3O3/c27-16-18-3-1-4-19(13-18)21-7-6-20(14-24-21)23(29)25-11-8-17(9-12-25)15-26-10-2-5-22(26)28/h1,3-4,6-7,13-14,17,27H,2,5,8-12,15-16H2
• InChIKey: MIVNTYYFCQEDAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.906328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2593236
• LogD (pH = 7.4): 1.2605798
• Log P: 1.2605959
• 摩尔折射率: 111.7886 cm^3
• 极化性: 43.832634 Å^3
• 极化表面积: 73.74 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: 0.03
• LOG S: -3.4
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5