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

• ChemBase编号: 342694
• 分子式: C21H31ClN2O4
• 平均质量: 410.93484
• 单一同位素质量: 410.19723516
• SMILES: c1(c(cc(cc1OC)CN1CCC(CCC(=O)N2CCOCC2)CC1)Cl)OC
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H31ClN2O4/c1-26-19-14-17(13-18(22)21(19)27-2)15-23-7-5-16(6-8-23)3-4-20(25)24-9-11-28-12-10-24/h13-14,16H,3-12,15H2,1-2H3
• InChIKey: IHKUSPOMYFJORZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.05419509
• LogD (pH = 7.4): 1.7850713
• Log P: 2.3315346
• 摩尔折射率: 110.58 cm^3
• 极化性: 43.186596 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: 2.39
• LOG S: -2.02
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5