3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}propan-1-one

• ChemBase编号: 745615
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1cc(n(n1)CCC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H30N4O/c1-15-7-8-19(12-16(15)2)22-20-6-5-10-24(14-20)21(26)9-11-25-18(4)13-17(3)23-25/h7-8,12-13,20,22H,5-6,9-11,14H2,1-4H3
• InChIKey: IEWJSHOKIQJXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• 别名: N-(3,4-dimethylphenyl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7026567
• LogD (pH = 7.4): 2.8520825
• Log P: 2.8543491
• 摩尔折射率: 118.6786 cm^3
• 极化性: 40.135624 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: 3.63
• LOG S: -5.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5