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

• ChemBase编号: 449123
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: N1(C(=O)CCCn2ncnc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CCCn2cncn2)C)ccc1OC
• InChI: InChI=1S/C22H33N5O3/c1-25(13-10-18-8-9-20(29-2)21(14-18)30-3)19-6-4-11-26(15-19)22(28)7-5-12-27-17-23-16-24-27/h8-9,14,16-17,19H,4-7,10-13,15H2,1-3H3
• InChIKey: JQCCPORQVSBTGO-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)-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6077058
• LogD (pH = 7.4): 0.029323637
• Log P: 1.5406538
• 摩尔折射率: 128.8144 cm^3
• 极化性: 44.921757 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.18
• LOG S: -1.76
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8