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

• ChemBase编号: 388341
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(nccc1)c1ccc(CN2CC(CCC(=O)NC3CC3)CCC2)cc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H28N4O/c26-21(23-19-7-8-19)11-6-17-3-1-13-24(15-17)16-18-4-9-20(10-5-18)25-14-2-12-22-25/h2,4-5,9-10,12,14,17,19H,1,3,6-8,11,13,15-16H2,(H,23,26)
• InChIKey: SLXZFVVNSHHNJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.894598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5826033
• LogD (pH = 7.4): 0.9596131
• Log P: 2.6669936
• 摩尔折射率: 104.3735 cm^3
• 极化性: 40.79045 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: 2.32
• LOG S: -4.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7