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

• ChemBase编号: 704757
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: N1(C(=O)Cn2ncnc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)Cn2cncn2)C)ccc1OC
• InChI: InChI=1S/C20H29N5O3/c1-23(10-8-16-6-7-18(27-2)19(11-16)28-3)17-5-4-9-24(12-17)20(26)13-25-15-21-14-22-25/h6-7,11,14-15,17H,4-5,8-10,12-13H2,1-3H3
• InChIKey: OMGVFAJAXSUAOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1H-1,2,4-triazol-1-ylacetyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.133316
• LogD (pH = 7.4): -0.4963097
• Log P: 1.01498
• 摩尔折射率: 119.36 cm^3
• 极化性: 41.24571 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 2.02
• LOG S: -0.91
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6