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

• ChemBase编号: 826156
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(C(=O)CCc2ccncc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CCc2ccncc2)C)ccc1OC
• InChI: InChI=1S/C24H33N3O3/c1-26(16-12-20-6-8-22(29-2)23(17-20)30-3)21-5-4-15-27(18-21)24(28)9-7-19-10-13-25-14-11-19/h6,8,10-11,13-14,17,21H,4-5,7,9,12,15-16,18H2,1-3H3
• InChIKey: CHWPBMFLKKWMMI-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-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(pyridin-4-yl)propan-1-one
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(4-pyridinyl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6043794
• LogD (pH = 7.4): 1.1472327
• Log P: 2.6603007
• 摩尔折射率: 118.9496 cm^3
• 极化性: 46.244408 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.56
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7