N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 507190
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: c1(C(=O)N(C(C2CCN(C3Cc4c(C3)cccc4)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C1Cc2c(C1)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C28H34N4O/c1-30-15-14-26(29-30)28(33)31(2)27(18-21-8-4-3-5-9-21)22-12-16-32(17-13-22)25-19-23-10-6-7-11-24(23)20-25/h3-11,14-15,22,25,27H,12-13,16-20H2,1-2H3
• InChIKey: AYHWJQMIVRUKPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3789957
• LogD (pH = 7.4): 2.6821923
• Log P: 4.7580466
• 摩尔折射率: 145.1155 cm^3
• 极化性: 51.116375 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6