1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-methylbut-2-en-1-one

• ChemBase编号: 793017
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)C=C(C)C)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)C=C(C)C)C)ccc1OC
• InChI: InChI=1S/C21H32N2O3/c1-16(2)13-21(24)23-11-6-7-18(15-23)22(3)12-10-17-8-9-19(25-4)20(14-17)26-5/h8-9,13-14,18H,6-7,10-12,15H2,1-5H3
• InChIKey: VDNWHVBEHXZRPR-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-methylbut-2-en-1-one
• IUPAC传统名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-methylbut-2-en-1-one
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-methyl-2-butenoyl)-3-piperidinamine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.16249509
• LogD (pH = 7.4): 1.4744854
• Log P: 2.985354
• 摩尔折射率: 106.3868 cm^3
• 极化性: 40.99225 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4