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

• ChemBase编号: 508372
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CCC(CC1)(c1ccccc1)OC
• Canonical SMILES: COC1(CCN(CC1)C(=O)CCC1CCCN(C1)C)c1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-22-14-6-7-18(17-22)10-11-20(24)23-15-12-21(25-2,13-16-23)19-8-4-3-5-9-19/h3-5,8-9,18H,6-7,10-17H2,1-2H3
• InChIKey: NWYNUPVSXRAASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-4-phenylpiperidin-1-yl)-3-(1-methylpiperidin-3-yl)propan-1-one
• IUPAC传统名: 1-(4-methoxy-4-phenylpiperidin-1-yl)-3-(1-methylpiperidin-3-yl)propan-1-one
• 别名: 4-methoxy-1-[3-(1-methyl-3-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): -1.0194395
• LogD (pH = 7.4): 0.52962464
• Log P: 2.2242415
• 摩尔折射率: 102.0624 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: 2.96
• LOG S: -4.24
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5