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

• ChemBase编号: 405185
• 分子式: C28H36N4O2
• 平均质量: 460.61104
• 单一同位素质量: 460.28382641
• SMILES: c1(C(=O)N(C(C2CCN(Cc3ccc(cc3)OCC)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C28H36N4O2/c1-4-34-25-12-10-23(11-13-25)21-32-18-14-24(15-19-32)27(20-22-8-6-5-7-9-22)31(3)28(33)26-16-17-30(2)29-26/h5-13,16-17,24,27H,4,14-15,18-21H2,1-3H3
• InChIKey: UJGJDTIJNUXULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(4-ethoxybenzyl)-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): 1.653483
• LogD (pH = 7.4): 3.395478
• Log P: 4.5688667
• 摩尔折射率: 148.5925 cm^3
• 极化性: 52.66527 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.77
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7