1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethan-1-one

• ChemBase编号: 518909
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)CN(C2CCNCC2)C)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CN(C1CCNCC1)C)OC
• InChI: InChI=1S/C20H31N3O3/c1-22(16-6-9-21-10-7-16)14-20(24)23-11-8-15(13-23)18-12-17(25-2)4-5-19(18)26-3/h4-5,12,15-16,21H,6-11,13-14H2,1-3H3
• InChIKey: VTGNXMGEZGHAFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone
• 别名: N-{2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-N-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8117106
• LogD (pH = 7.4): -2.2155056
• Log P: 0.5415522
• 摩尔折射率: 102.8787 cm^3
• 极化性: 40.26302 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.4
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6