1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase编号: 603240
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C27H34N4O/c1-19(2)23-11-13-25(14-12-23)28-26-6-5-15-30(18-26)27(32)24-9-7-22(8-10-24)17-31-21(4)16-20(3)29-31/h7-14,16,19,26,28H,5-6,15,17-18H2,1-4H3
• InChIKey: ILAUFIINARQJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-N-(4-isopropylphenyl)piperidin-3-amine
• 别名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-N-(4-isopropylphenyl)-3-piperidinamine

理论计算性质

JChem

• 摩尔折射率: 143.8718 cm^3
• 极化性: 49.51602 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.636323
• LogD (pH = 7.4): 4.7381186
• Log P: 4.7395754

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.85
• LOG S: -7.94