1-(4-methoxy-4-phenylpiperidin-1-yl)-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase编号: 452766
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCC(CC1)(c1ccccc1)OC
• Canonical SMILES: COC1(CCN(CC1)C(=O)CCC1CCCCN1C)c1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-22-15-7-6-10-19(22)11-12-20(24)23-16-13-21(25-2,14-17-23)18-8-4-3-5-9-18/h3-5,8-9,19H,6-7,10-17H2,1-2H3
• InChIKey: XQZGQBFBHSOODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-4-phenylpiperidin-1-yl)-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC传统名: 1-(4-methoxy-4-phenylpiperidin-1-yl)-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: 4-methoxy-1-[3-(1-methyl-2-piperidinyl)propanoyl]-4-phenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0017908
• LogD (pH = 7.4): 0.3626936
• Log P: 2.3537974
• 摩尔折射率: 101.9326 cm^3
• 极化性: 39.92222 Å^3
• 极化表面积: 32.78 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: 3.08
• LOG S: -4.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5