4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1-(1-methylpiperidin-4-yl)piperidine

• ChemBase编号: 713658
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)C2CCN(C3CCN(CC3)C)CC2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)C1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H33N3O2/c1-23-11-8-19(9-12-23)24-13-6-17(7-14-24)22(26)25-15-10-21(25)18-4-3-5-20(16-18)27-2/h3-5,16-17,19,21H,6-15H2,1-2H3
• InChIKey: CIFGQIUCWYDRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1-(1-methylpiperidin-4-yl)piperidine
• IUPAC传统名: 4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1-(1-methylpiperidin-4-yl)piperidine
• 别名: 4-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-1'-methyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6324255
• LogD (pH = 7.4): -1.2171876
• Log P: 1.4454994
• 摩尔折射率: 109.0791 cm^3
• 极化性: 42.544044 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.93
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4