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

• ChemBase编号: 331782
• 分子式: C29H38N4O2
• 平均质量: 474.63762
• 单一同位素质量: 474.29947648
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc(c(cc3)OC)C)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O2/c1-21-17-24(11-12-28(21)35-5)20-33-15-13-25(14-16-33)26(19-23-9-7-6-8-10-23)31(3)29(34)27-18-22(2)30-32(27)4/h6-12,17-18,25-26H,13-16,19-20H2,1-5H3
• InChIKey: XFVAAYGCDPKABI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(4-methoxy-3-methylbenzyl)-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): 1.3966542
• LogD (pH = 7.4): 3.1143951
• Log P: 4.391001
• 摩尔折射率: 153.7261 cm^3
• 极化性: 54.348083 Å^3
• 极化表面积: 50.6 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: 4.26
• LOG S: -5.47
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7