N-cyclopropyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 522552
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(N1C(C(=O)NC2CC2)CNCC1)c1c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1c(C)nccc1c1ccccc1)NC1CC1
• InChI: InChI=1S/C21H24N4O2/c1-14-19(17(9-10-23-14)15-5-3-2-4-6-15)21(27)25-12-11-22-13-18(25)20(26)24-16-7-8-16/h2-6,9-10,16,18,22H,7-8,11-13H2,1H3,(H,24,26)
• InChIKey: HSDQKBVNWKMZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(2-methyl-4-phenyl-3-pyridinyl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.147499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8083113
• LogD (pH = 7.4): 0.70061076
• Log P: 0.86847055
• 摩尔折射率: 103.016 cm^3
• 极化性: 40.990067 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.19
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4