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

• ChemBase编号: 694153
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccccc1)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H32N4O/c32-26(28-24-14-15-24)16-13-21-8-7-17-30(18-21)19-23-20-31(25-11-5-2-6-12-25)29-27(23)22-9-3-1-4-10-22/h1-6,9-12,20-21,24H,7-8,13-19H2,(H,28,32)
• InChIKey: XAFUDLOKAOEELN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.788406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4777168
• LogD (pH = 7.4): 3.0501294
• Log P: 4.7000694
• 摩尔折射率: 129.1377 cm^3
• 极化性: 51.81607 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.16
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8