N-cyclopropyl-3-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}propanamide

• ChemBase编号: 582581
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CC(CCC(=O)NC3CC3)CCC2)cc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H30N4O2/c1-16-14-17(2)27(25-16)21-10-6-19(7-11-21)23(29)26-13-3-4-18(15-26)5-12-22(28)24-20-8-9-20/h6-7,10-11,14,18,20H,3-5,8-9,12-13,15H2,1-2H3,(H,24,28)
• InChIKey: QKJHRWMOGSOPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.504817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.353206
• LogD (pH = 7.4): 2.354504
• Log P: 2.3545208
• 摩尔折射率: 114.4438 cm^3
• 极化性: 43.76836 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -6.11
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6