3-(4-chlorophenyl)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}propan-1-one

• ChemBase编号: 529011
• 分子式: C22H25ClN2O3
• 平均质量: 400.8985
• 单一同位素质量: 400.15537035
• SMILES: N1(C(=O)CCc2ccc(Cl)cc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CCC(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H25ClN2O3/c23-17-6-3-16(4-7-17)5-10-22(26)25-11-1-2-19(15-25)24-18-8-9-20-21(14-18)28-13-12-27-20/h3-4,6-9,14,19,24H,1-2,5,10-13,15H2
• InChIKey: KFKKNHGSZZFKTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-chlorophenyl)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(4-chlorophenyl)propanoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3810186
• LogD (pH = 7.4): 3.5505571
• Log P: 3.5532131
• 摩尔折射率: 110.8384 cm^3
• 极化性: 42.45164 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.56
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5