N-(3,4-dimethoxyphenyl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-3-amine

• ChemBase编号: 373882
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2CC(Nc3cc(c(cc3)OC)OC)CCC2)ccc1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C25H30N4O3/c1-17-13-18(2)29(27-17)22-9-5-7-19(14-22)25(30)28-12-6-8-21(16-28)26-20-10-11-23(31-3)24(15-20)32-4/h5,7,9-11,13-15,21,26H,6,8,12,16H2,1-4H3
• InChIKey: KAUNVANASZJPIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]piperidin-3-amine
• 别名: N-(3,4-dimethoxyphenyl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.927942
• LogD (pH = 7.4): 3.1098242
• Log P: 3.1127093
• 摩尔折射率: 127.4531 cm^3
• 极化性: 48.010807 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.8
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4