1-{3-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 694079
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C21H29N3O3/c25-19-8-4-13-24(19)18-7-3-6-17(14-18)20(26)23-12-5-9-21(27,16-23)15-22-10-1-2-11-22/h3,6-7,14,27H,1-2,4-5,8-13,15-16H2
• InChIKey: SHJYQNSODZMUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(3-{[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}phenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.02159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6018689
• LogD (pH = 7.4): -1.1738845
• Log P: 0.72369087
• 摩尔折射率: 104.7572 cm^3
• 极化性: 40.10456 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.41
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4