N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 507580
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)C1CN(C(=O)CC1)CCN(C)C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N(Cc1cn(nc1C)C)C)C
• InChI: InChI=1S/C17H29N5O2/c1-13-15(11-21(5)18-13)10-20(4)17(24)14-6-7-16(23)22(12-14)9-8-19(2)3/h11,14H,6-10,12H2,1-5H3
• InChIKey: WPVZABXJMHVAQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4453368
• LogD (pH = 7.4): -1.6893258
• Log P: -0.5899552
• 摩尔折射率: 105.5837 cm^3
• 极化性: 35.9855 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: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -0.03
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5