4-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 428533
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C1(C(=O)N2CCC(CC2)(c2cnccc2)O)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C21H24N4O3/c26-19-12-16(14-25(19)15-18-5-1-2-9-23-18)20(27)24-10-6-21(28,7-11-24)17-4-3-8-22-13-17/h1-5,8-9,13,16,28H,6-7,10-12,14-15H2
• InChIKey: URWAHCBIJMAHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-hydroxy-4-(3-pyridinyl)-1-piperidinyl]carbonyl}-1-(2-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.7855625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.072137
• LogD (pH = 7.4): -1.0009392
• Log P: -0.99997014
• 摩尔折射率: 102.8592 cm^3
• 极化性: 39.971375 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -1.08
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4