N-(3,4-dimethylphenyl)-1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-3-amine

• ChemBase编号: 864359
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H26N4O/c1-17-6-9-20(15-18(17)2)25-21-5-3-13-26(16-21)23(28)19-7-10-22(11-8-19)27-14-4-12-24-27/h4,6-12,14-15,21,25H,3,5,13,16H2,1-2H3
• InChIKey: BSMDEDDDRPWMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-[4-(pyrazol-1-yl)benzoyl]piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[4-(1H-pyrazol-1-yl)benzoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.97433
• LogD (pH = 7.4): 4.1217175
• Log P: 4.123963
• 摩尔折射率: 114.8679 cm^3
• 极化性: 42.99442 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -6.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4