1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one

• ChemBase编号: 568159
• 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)Oc1ccc(cc1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C21H32N2O2/c1-17-5-8-19(9-6-17)25-20-11-14-23(15-12-20)21(24)10-7-18-4-3-13-22(2)16-18/h5-6,8-9,18,20H,3-4,7,10-16H2,1-2H3
• InChIKey: LICKRRUXBVRVHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• 别名: 1-methyl-3-{3-[4-(4-methylphenoxy)-1-piperidinyl]-3-oxopropyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46323472
• LogD (pH = 7.4): 1.0858294
• Log P: 2.780446
• 摩尔折射率: 102.1101 cm^3
• 极化性: 39.83348 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: 3.61
• LOG S: -4.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5