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

• ChemBase编号: 577841
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N(CC)C)cc1
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C19H28N4O2/c1-3-21(2)17-7-6-16(13-20-17)19(25)22-11-8-15(9-12-22)14-23-10-4-5-18(23)24/h6-7,13,15H,3-5,8-12,14H2,1-2H3
• InChIKey: IMDFJRWKZMMWRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{6-[ethyl(methyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{6-[ethyl(methyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-{[1-({6-[ethyl(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): 0.95983154
• LogD (pH = 7.4): 1.052844
• Log P: 1.0541793
• 摩尔折射率: 99.6992 cm^3
• 极化性: 37.1036 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.66
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4