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

• ChemBase编号: 373625
• 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(NCCC(C)C)cc1
• Canonical SMILES: CC(CCNc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)7-10-22-19-6-5-18(14-23-19)21(27)24-12-8-17(9-13-24)15-25-11-3-4-20(25)26/h5-6,14,16-17H,3-4,7-13,15H2,1-2H3,(H,22,23)
• InChIKey: LXCDGPGDFOYXSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{6-[(3-methylbutyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{6-[(3-methylbutyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-{[1-({6-[(3-methylbutyl)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: 1
• LogD (pH = 5.5): 1.5444553
• LogD (pH = 7.4): 1.6711227
• Log P: 1.6730238
• 摩尔折射率: 109.138 cm^3
• 极化性: 40.78131 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 2.14
• LOG S: -4.31
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6