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

• ChemBase编号: 657700
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: N1(C(=O)CCN2OCCC2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CCN2CCCO2)C)ccc1OC
• InChI: InChI=1S/C22H35N3O4/c1-23(13-9-18-7-8-20(27-2)21(16-18)28-3)19-6-4-11-24(17-19)22(26)10-14-25-12-5-15-29-25/h7-8,16,19H,4-6,9-15,17H2,1-3H3
• InChIKey: JIJOMSRUMOUFDJ-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-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(2-isoxazolidinyl)propanoyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9192044
• LogD (pH = 7.4): -0.28225327
• Log P: 1.2290757
• 摩尔折射率: 113.7606 cm^3
• 极化性: 44.569138 Å^3
• 极化表面积: 54.48 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: 2.7
• LOG S: -0.27
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7