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

• ChemBase编号: 507755
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2CCCCC2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)N1CCCCC1
• InChI: InChI=1S/C21H30N4O2/c26-20-5-4-12-25(20)16-17-8-13-24(14-9-17)21(27)18-6-7-19(22-15-18)23-10-2-1-3-11-23/h6-7,15,17H,1-5,8-14,16H2
• InChIKey: HQSPXKQPLBWUQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4602908
• LogD (pH = 7.4): 1.5465107
• Log P: 1.5477375
• 摩尔折射率: 107.0926 cm^3
• 极化性: 40.056396 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.81
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4