1-[3-(3-methylphenoxy)azetidin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase编号: 816670
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C19H28N2O2/c1-15-6-5-8-17(12-15)23-18-13-21(14-18)19(22)10-9-16-7-3-4-11-20(16)2/h5-6,8,12,16,18H,3-4,7,9-11,13-14H2,1-2H3
• InChIKey: NMWNZURBXMXOGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methylphenoxy)azetidin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-methylphenoxy)azetidin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: 1-methyl-2-{3-[3-(3-methylphenoxy)-1-azetidinyl]-3-oxopropyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5655054
• LogD (pH = 7.4): 0.7989788
• Log P: 2.7900825
• 摩尔折射率: 92.2495 cm^3
• 极化性: 36.147076 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: 2.83
• LOG S: -3.92
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5