methyl 2-(2-methoxy-4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}phenoxy)acetate

• ChemBase编号: 596057
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1cc(c(OCC(=O)OC)cc1)OC
• Canonical SMILES: COC(=O)COc1ccc(cc1OC)CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H30N2O4/c1-15-6-4-5-9-22(15)17-12-21(13-17)11-16-7-8-18(19(10-16)24-2)26-14-20(23)25-3/h7-8,10,15,17H,4-6,9,11-14H2,1-3H3
• InChIKey: VPGNOLYJEDUCCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-methoxy-4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}phenoxy)acetate
• IUPAC传统名: methyl 2-(2-methoxy-4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}phenoxy)acetate
• 别名: methyl (2-methoxy-4-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]methyl}phenoxy)acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7636219
• LogD (pH = 7.4): 0.86412597
• Log P: 2.3970053
• 摩尔折射率: 100.6619 cm^3
• 极化性: 39.822002 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.0
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8