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

• ChemBase编号: 419208
• 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(cc3C)OC)C)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O2/c1-21-18-28(35-5)22(2)17-25(21)20-33-15-11-24(12-16-33)27(19-23-9-7-6-8-10-23)32(4)29(34)26-13-14-31(3)30-26/h6-10,13-14,17-18,24,27H,11-12,15-16,19-20H2,1-5H3
• InChIKey: OCVFUQPASIOYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(4-methoxy-2,5-dimethylbenzyl)-4-piperidinyl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0905359
• LogD (pH = 7.4): 3.7271435
• Log P: 5.2389016
• 摩尔折射率: 153.9263 cm^3
• 极化性: 54.353657 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -5.23
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7