2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 548439
• 分子式: C32H38N4O2
• 平均质量: 510.66972
• 单一同位素质量: 510.29947648
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(COc2ccc(CN(Cc3c4c(ccc3)cccc4)C)cc2)CCC1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C32H38N4O2/c1-24-18-25(2)36(33-24)22-32(37)35-17-7-8-27(20-35)23-38-30-15-13-26(14-16-30)19-34(3)21-29-11-6-10-28-9-4-5-12-31(28)29/h4-6,9-16,18,27H,7-8,17,19-23H2,1-3H3
• InChIKey: XUBHJZLRKMJSAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[3-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]ethanone
• 别名: 1-[4-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}methoxy)phenyl]-N-methyl-N-(1-naphthylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4289459
• LogD (pH = 7.4): 2.9971678
• Log P: 4.6601453
• 摩尔折射率: 164.7117 cm^3
• 极化性: 60.340027 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.07
• LOG S: -6.39
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9