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

• ChemBase编号: 857158
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)CN2CCCC2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CN2CCCC2)C)ccc1OC
• InChI: InChI=1S/C22H35N3O3/c1-23(14-10-18-8-9-20(27-2)21(15-18)28-3)19-7-6-13-25(16-19)22(26)17-24-11-4-5-12-24/h8-9,15,19H,4-7,10-14,16-17H2,1-3H3
• InChIKey: BIXMWACVSSNNDZ-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)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1-pyrrolidinylacetyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6516113
• LogD (pH = 7.4): -0.25984454
• Log P: 1.8963606
• 摩尔折射率: 112.7536 cm^3
• 极化性: 43.87225 Å^3
• 极化表面积: 45.25 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: 3.26
• LOG S: -0.75
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6