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

• ChemBase编号: 482372
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C20H29N5O2/c26-19-2-1-9-25(19)15-16-5-10-24(11-6-16)20(27)17-3-4-18(22-14-17)23-12-7-21-8-13-23/h3-4,14,16,21H,1-2,5-13,15H2
• InChIKey: GRBSXLQFNUABKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7930386
• LogD (pH = 7.4): -1.2168965
• Log P: 0.16144302
• 摩尔折射率: 105.706 cm^3
• 极化性: 39.747223 Å^3
• 极化表面积: 68.78 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: -0.81
• LOG S: -2.53
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4