1-[2-(dimethylamino)ethyl]-4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 346057
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C1(C(=O)N2CCC(Cn3ncc(c3)C)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCC(CC1)Cn1ncc(c1)C)C
• InChI: InChI=1S/C19H31N5O2/c1-15-11-20-24(12-15)13-16-4-6-22(7-5-16)19(26)17-10-18(25)23(14-17)9-8-21(2)3/h11-12,16-17H,4-10,13-14H2,1-3H3
• InChIKey: WUIWIFKFCAZJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-{4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9612617
• LogD (pH = 7.4): -1.2058257
• Log P: -0.106462546
• 摩尔折射率: 113.1588 cm^3
• 极化性: 38.944275 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.38
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6