1-(furan-2-ylmethyl)-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidine

• ChemBase编号: 547232
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H26N2O3/c1-16-4-2-5-18(12-16)26-20-14-23(15-20)21(24)17-7-9-22(10-8-17)13-19-6-3-11-25-19/h2-6,11-12,17,20H,7-10,13-15H2,1H3
• InChIKey: XXHDWOQQOQMYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidine
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidine
• 别名: 1-(2-furylmethyl)-4-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.064932905
• LogD (pH = 7.4): 1.8387084
• Log P: 2.7341225
• 摩尔折射率: 100.2837 cm^3
• 极化性: 38.91822 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.06
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5