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

• ChemBase编号: 581935
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: N1(C(=O)CCn2ncnc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CCn2cncn2)C)ccc1OC
• InChI: InChI=1S/C21H31N5O3/c1-24(11-8-17-6-7-19(28-2)20(13-17)29-3)18-5-4-10-25(14-18)21(27)9-12-26-16-22-15-23-26/h6-7,13,15-16,18H,4-5,8-12,14H2,1-3H3
• InChIKey: QHOJSDBOFSYERT-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)-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8963647
• LogD (pH = 7.4): -0.25933725
• Log P: 1.2519927
• 摩尔折射率: 124.0594 cm^3
• 极化性: 43.083557 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 2.07
• LOG S: -1.32
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7