3-{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 760270
• 分子式: C21H31ClN2O4
• 平均质量: 410.93484
• 单一同位素质量: 410.19723516
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)CN1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)CCC(=O)N2CCOCC2)c(cc1OC)Cl
• InChI: InChI=1S/C21H31ClN2O4/c1-26-19-12-17(18(22)13-20(19)27-2)15-23-7-3-4-16(14-23)5-6-21(25)24-8-10-28-11-9-24/h12-13,16H,3-11,14-15H2,1-2H3
• InChIKey: DVYJVDIJGUOFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-{3-[1-(2-chloro-4,5-dimethoxybenzyl)-3-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29485494
• LogD (pH = 7.4): 1.9789629
• Log P: 2.4094882
• 摩尔折射率: 110.503 cm^3
• 极化性: 43.164433 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -1.62
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5