N-{1-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 757688
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)C(c3ccccc3)OC)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: COC(C(=O)N1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H36N4O3/c1-21-19-26(32(3)30-21)28(34)31(2)25(20-22-11-7-5-8-12-22)23-15-17-33(18-16-23)29(35)27(36-4)24-13-9-6-10-14-24/h5-14,19,23,25,27H,15-18,20H2,1-4H3
• InChIKey: DFTGHPYVTPRRGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-2-phenylethyl}-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[methoxy(phenyl)acetyl]-4-piperidinyl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2998598
• LogD (pH = 7.4): 3.2999785
• Log P: 3.2999802
• 摩尔折射率: 152.6916 cm^3
• 极化性: 54.11017 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.67
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7