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

• ChemBase编号: 779435
• 分子式: C29H33N5O2
• 平均质量: 483.60462
• 单一同位素质量: 483.26342532
• SMILES: C(=O)(N1CC(COc2ccc(CN(Cc3c4c(ccc3)cccc4)C)cc2)CCC1)Cn1ncnc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)Cn1cncn1
• InChI: InChI=1S/C29H33N5O2/c1-32(18-26-9-4-8-25-7-2-3-10-28(25)26)16-23-11-13-27(14-12-23)36-20-24-6-5-15-33(17-24)29(35)19-34-22-30-21-31-34/h2-4,7-14,21-22,24H,5-6,15-20H2,1H3
• InChIKey: YIDYZQVZCRJIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: N-methyl-1-(1-naphthyl)-N-(4-{[1-(1H-1,2,4-triazol-1-ylacetyl)-3-piperidinyl]methoxy}benzyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41380748
• LogD (pH = 7.4): 1.979746
• Log P: 3.6426945
• 摩尔折射率: 154.1446 cm^3
• 极化性: 55.905514 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.03
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9