1-methyl-4-{4-[3-(3-methylphenoxy)azetidine-1-carbonyl]phenyl}piperazine

• ChemBase编号: 549421
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C22H27N3O2/c1-17-4-3-5-20(14-17)27-21-15-25(16-21)22(26)18-6-8-19(9-7-18)24-12-10-23(2)11-13-24/h3-9,14,21H,10-13,15-16H2,1-2H3
• InChIKey: OLHFWBTWBSEOCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4-[3-(3-methylphenoxy)azetidine-1-carbonyl]phenyl}piperazine
• IUPAC传统名: 1-methyl-4-{4-[3-(3-methylphenoxy)azetidine-1-carbonyl]phenyl}piperazine
• 别名: 1-methyl-4-(4-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}phenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0302477
• LogD (pH = 7.4): 2.7523699
• Log P: 3.2721148
• 摩尔折射率: 108.7031 cm^3
• 极化性: 41.13678 Å^3
• 极化表面积: 36.02 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: 2.07
• LOG S: -3.63
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4