1-(furan-2-ylmethyl)-3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidine

• ChemBase编号: 578552
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)C2CN(Cc3occc3)CCC2)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C22H28N2O3/c1-17-6-2-3-7-19(17)16-27-21-14-24(15-21)22(25)18-8-4-10-23(12-18)13-20-9-5-11-26-20/h2-3,5-7,9,11,18,21H,4,8,10,12-16H2,1H3
• InChIKey: NGTMZDFETAXXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidine
• IUPAC传统名: 1-(furan-2-ylmethyl)-3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidine
• 别名: 1-(2-furylmethyl)-3-({3-[(2-methylbenzyl)oxy]-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): -0.03792756
• LogD (pH = 7.4): 1.6909238
• Log P: 2.923478
• 摩尔折射率: 105.2336 cm^3
• 极化性: 40.77018 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.48
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6