N-[2-(3-methoxyphenyl)-1-[1-(2-methylbenzoyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 375333
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)c3c(C)cccc3)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C28H34N4O3/c1-20-8-5-6-11-24(20)27(33)32-16-12-22(13-17-32)26(19-21-9-7-10-23(18-21)35-4)31(3)28(34)25-14-15-30(2)29-25/h5-11,14-15,18,22,26H,12-13,16-17,19H2,1-4H3
• InChIKey: UEBMTECIVODSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(2-methylbenzoyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(2-methylbenzoyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(2-methylbenzoyl)-4-piperidinyl]ethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.082074
• LogD (pH = 7.4): 4.0820756
• Log P: 4.0820756
• 摩尔折射率: 149.2142 cm^3
• 极化性: 52.046543 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -5.33
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6