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

• ChemBase编号: 416571
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2CCC(CC2)N)cc1
• Canonical SMILES: NC1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H31N5O2/c22-18-7-12-24(13-8-18)19-4-3-17(14-23-19)21(28)25-10-5-16(6-11-25)15-26-9-1-2-20(26)27/h3-4,14,16,18H,1-2,5-13,15,22H2
• InChIKey: QKQWLYCINLRQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(4-aminopiperidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(4-aminopiperidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(4-aminopiperidin-1-yl)pyridin-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): -3.19813
• LogD (pH = 7.4): -2.5779216
• Log P: -0.091450825
• 摩尔折射率: 110.3324 cm^3
• 极化性: 41.58508 Å^3
• 极化表面积: 82.77 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: -0.55
• LOG S: -2.85
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4