N-cyclopropyl-3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 343100
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCC(CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-25-15-19(22(24-25)18-5-3-2-4-6-18)16-26-13-11-17(12-14-26)7-10-21(27)23-20-8-9-20/h2-6,15,17,20H,7-14,16H2,1H3,(H,23,27)
• InChIKey: BJQLLOVWIMVNFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.923597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3267299
• LogD (pH = 7.4): 1.1599708
• Log P: 2.964157
• 摩尔折射率: 119.7564 cm^3
• 极化性: 43.24737 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.43
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7