N-(3,4-dimethylphenyl)-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-amine

• ChemBase编号: 511778
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H30N4O/c1-5-7-18-13-20(24(4)23-18)21(26)25-11-6-8-19(14-25)22-17-10-9-15(2)16(3)12-17/h9-10,12-13,19,22H,5-8,11,14H2,1-4H3
• InChIKey: NOLJMTRGZRIKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.512824
• LogD (pH = 7.4): 3.6602347
• Log P: 3.6624804
• 摩尔折射率: 119.1065 cm^3
• 极化性: 39.922977 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3