3-(3,5-dimethylphenyl)-1-[4-(pyridin-4-yloxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 390751
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)CCC(CC1)Oc1ccncc1
• Canonical SMILES: Cc1cc(CCC(=O)N2CCC(CC2)Oc2ccncc2)cc(c1)C
• InChI: InChI=1S/C21H26N2O2/c1-16-13-17(2)15-18(14-16)3-4-21(24)23-11-7-20(8-12-23)25-19-5-9-22-10-6-19/h5-6,9-10,13-15,20H,3-4,7-8,11-12H2,1-2H3
• InChIKey: JUQXSIFISZEYDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-1-[4-(pyridin-4-yloxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylphenyl)-1-[4-(pyridin-4-yloxy)piperidin-1-yl]propan-1-one
• 别名: 4-({1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-4-yl}oxy)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4371388
• LogD (pH = 7.4): 3.11448
• Log P: 3.1573539
• 摩尔折射率: 99.4919 cm^3
• 极化性: 38.441624 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.82
• LOG S: -4.08
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5