N-cyclopropyl-1-[1-(2-ethylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 596239
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1cc(ncc1)CC
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C22H32N4O2/c1-2-18-14-16(7-10-23-18)22(28)25-12-8-20(9-13-25)26-11-3-4-17(15-26)21(27)24-19-5-6-19/h7,10,14,17,19-20H,2-6,8-9,11-13,15H2,1H3,(H,24,27)
• InChIKey: CVLJDSCCVLMCBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2-ethylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-ethylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2-ethylisonicotinoyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.593665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.347502
• LogD (pH = 7.4): -0.98810077
• Log P: 1.023594
• 摩尔折射率: 109.6004 cm^3
• 极化性: 42.202526 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.4
• LOG S: -2.35
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5