1-methyl-4-{2-[3-(3-methylphenoxy)azetidin-1-yl]pyridine-4-carbonyl}piperazine

• ChemBase编号: 784099
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(c2cc(C(=O)N3CCN(CC3)C)ccn2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C21H26N4O2/c1-16-4-3-5-18(12-16)27-19-14-25(15-19)20-13-17(6-7-22-20)21(26)24-10-8-23(2)9-11-24/h3-7,12-13,19H,8-11,14-15H2,1-2H3
• InChIKey: OOYJUSALJAENFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[3-(3-methylphenoxy)azetidin-1-yl]pyridine-4-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{2-[3-(3-methylphenoxy)azetidin-1-yl]pyridine-4-carbonyl}piperazine
• 别名: 1-methyl-4-{2-[3-(3-methylphenoxy)-1-azetidinyl]isonicotinoyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2748152
• LogD (pH = 7.4): 2.5467348
• Log P: 2.6488998
• 摩尔折射率: 106.8597 cm^3
• 极化性: 40.23884 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.77
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4