N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 558675
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)C1CN(C(=O)CC1)CCc1ncccc1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C22H31N5O2/c1-17-15-18(2)27(24-17)13-6-12-25(3)22(29)19-8-9-21(28)26(16-19)14-10-20-7-4-5-11-23-20/h4-5,7,11,15,19H,6,8-10,12-14,16H2,1-3H3
• InChIKey: JTSBENVVDRBLCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50642186
• LogD (pH = 7.4): 0.5528313
• Log P: 0.5534544
• 摩尔折射率: 123.689 cm^3
• 极化性: 43.147587 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -3.84
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8