3-{2-[3-(2-methylphenoxy)azetidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase编号: 860253
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(CC(=O)N2CC(C2)Oc2c(C)cccc2)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CC(C1)Oc1ccccc1C)C(C)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)22-9-8-20-19(24)16(22)10-18(23)21-11-15(12-21)25-17-7-5-4-6-14(17)3/h4-7,13,15-16H,8-12H2,1-3H3,(H,20,24)
• InChIKey: HELATBNKIFIBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2-methylphenoxy)azetidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 4-isopropyl-3-{2-[3-(2-methylphenoxy)azetidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-isopropyl-3-{2-[3-(2-methylphenoxy)azetidin-1-yl]-2-oxoethyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.958564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27747074
• LogD (pH = 7.4): 1.1329297
• Log P: 1.2998192
• 摩尔折射率: 95.4295 cm^3
• 极化性: 37.362103 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5