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

• ChemBase编号: 674512
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N(CCCC)C)cc1
• Canonical SMILES: CCCCN(c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C21H32N4O2/c1-3-4-11-23(2)19-8-7-18(15-22-19)21(27)24-13-9-17(10-14-24)16-25-12-5-6-20(25)26/h7-8,15,17H,3-6,9-14,16H2,1-2H3
• InChIKey: QXBCBXSHJGDDII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9274508
• LogD (pH = 7.4): 2.0199435
• Log P: 2.0212705
• 摩尔折射率: 108.8242 cm^3
• 极化性: 40.78078 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.54
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5