1-{3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 636128
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)C2CN(C(=O)CC)CCC2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C19H26N2O3/c1-3-18(22)20-9-5-7-15(11-20)19(23)21-12-17(13-21)24-16-8-4-6-14(2)10-16/h4,6,8,10,15,17H,3,5,7,9,11-13H2,1-2H3
• InChIKey: DFARODCUTMNFJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}propan-1-one
• 别名: 3-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}-1-propionylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.03274
• LogD (pH = 7.4): 2.0327404
• Log P: 2.0327404
• 摩尔折射率: 92.0243 cm^3
• 极化性: 35.832767 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.36
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4