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

• ChemBase编号: 480259
• 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)Cc3cc(OC)ccc3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H36N4O3/c1-21-17-27(32(3)30-21)29(35)31(2)26(19-22-9-6-5-7-10-22)24-13-15-33(16-14-24)28(34)20-23-11-8-12-25(18-23)36-4/h5-12,17-18,24,26H,13-16,19-20H2,1-4H3
• InChIKey: OKPATLGRNNEMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-{1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[(3-methoxyphenyl)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): 3.2142203
• LogD (pH = 7.4): 3.2143393
• Log P: 3.2143407
• 摩尔折射率: 153.0654 cm^3
• 极化性: 54.097595 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: 4.31
• LOG S: -5.54
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7