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

• ChemBase编号: 317257
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(=O)/C=C/c2cnccc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)/C=C/c2cccnc2)C)ccc1OC
• InChI: InChI=1S/C24H31N3O3/c1-26(15-12-19-8-10-22(29-2)23(16-19)30-3)21-7-5-14-27(18-21)24(28)11-9-20-6-4-13-25-17-20/h4,6,8-11,13,16-17,21H,5,7,12,14-15,18H2,1-3H3/b11-9+
• InChIKey: WJYQKAGEEKHMHC-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(pyridin-3-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(pyridin-3-yl)prop-2-en-1-one
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2E)-3-(3-pyridinyl)-2-propenoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48311728
• LogD (pH = 7.4): 1.2288867
• Log P: 2.7408242
• 摩尔折射率: 120.0429 cm^3
• 极化性: 46.078766 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.23
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6