N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methylbenzamide

• ChemBase编号: 502623
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C28H34N4O/c1-20-14-21(2)32(29-20)18-22-8-6-11-25(15-22)28(33)30(3)26-12-7-13-31(19-26)27-16-23-9-4-5-10-24(23)17-27/h4-6,8-11,14-15,26-27H,7,12-13,16-19H2,1-3H3
• InChIKey: GHMWHOMYKKYLSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methylbenzamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2619548
• LogD (pH = 7.4): 2.94025
• Log P: 4.351502
• 摩尔折射率: 145.7647 cm^3
• 极化性: 50.940327 Å^3

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -6.36