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

• ChemBase编号: 620269
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2CC(CC2)CO)cc1
• Canonical SMILES: OCC1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H30N4O3/c26-15-17-7-11-24(14-17)19-4-3-18(12-22-19)21(28)23-9-5-16(6-10-23)13-25-8-1-2-20(25)27/h3-4,12,16-17,26H,1-2,5-11,13-15H2
• InChIKey: GWVLEBIXOWLCLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.013756479
• LogD (pH = 7.4): 0.07180336
• Log P: 0.07301979
• 摩尔折射率: 108.7931 cm^3
• 极化性: 40.697384 Å^3
• 极化表面积: 76.98 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: -0.83
• LOG S: -2.62
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5