N-cyclopropyl-1-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 467065
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: c1(C(=O)N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1)C
• InChI: InChI=1S/C22H35N5O2/c1-15(2)13-18-14-20(25-24-18)22(29)27-11-7-19(8-12-27)26-9-5-16(6-10-26)21(28)23-17-3-4-17/h14-17,19H,3-13H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: XBKJDHNYNFCGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.901141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2655892
• LogD (pH = 7.4): -0.80616146
• Log P: 0.53619266
• 摩尔折射率: 114.6258 cm^3
• 极化性: 43.60453 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 0.18
• LOG S: -4.29
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5