1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 380266
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(=O)CCc2c([nH]nc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)N)N1CCCCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H31N5O2/c1-14-16(15(2)22-21-14)6-7-17(25)23-12-8-19(9-13-23,18(20)26)24-10-4-3-5-11-24/h3-13H2,1-2H3,(H2,20,26)(H,21,22)
• InChIKey: SMHQCWWESNBVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.122539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.452625
• LogD (pH = 7.4): -0.67741376
• Log P: 0.10744788
• 摩尔折射率: 102.5505 cm^3
• 极化性: 38.941402 Å^3
• 极化表面积: 95.32 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: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.97
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5