1-({5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]furan-2-yl}methyl)-4-methylpiperazine

• ChemBase编号: 546904
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2oc(cc2)CN2CCN(CC2)C)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1ccc(o1)CN1CCN(CC1)C
• InChI: InChI=1S/C21H27N3O3/c1-22-10-12-23(13-11-22)15-18-6-7-20(27-18)21(25)24-9-8-19(24)16-4-3-5-17(14-16)26-2/h3-7,14,19H,8-13,15H2,1-2H3
• InChIKey: RCPGHKJPYKQVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]furan-2-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]furan-2-yl}methyl)-4-methylpiperazine
• 别名: 1-[(5-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-2-furyl)methyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.63866407
• LogD (pH = 7.4): 1.0703274
• Log P: 1.555006
• 摩尔折射率: 105.4334 cm^3
• 极化性: 40.307575 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.37
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 5