1-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 748367
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NC(C)C)C
• InChI: InChI=1S/C22H37N5O2/c1-5-6-18-15-20(25(4)24-18)22(29)27-13-9-19(10-14-27)26-11-7-17(8-12-26)21(28)23-16(2)3/h15-17,19H,5-14H2,1-4H3,(H,23,28)
• InChIKey: KLLLLBWBZTVHRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-isopropyl-1'-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.036263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.120446
• LogD (pH = 7.4): -0.6576454
• Log P: 1.1856073
• 摩尔折射率: 127.2494 cm^3
• 极化性: 44.24881 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.16
• LOG S: -4.46
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3