methyl 4-(5-methyl-4-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 421769
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C24H27N3O4/c1-17-22(26-23(31-17)19-7-9-20(10-8-19)24(28)29-2)15-27-12-4-6-21(14-27)30-16-18-5-3-11-25-13-18/h3,5,7-11,13,21H,4,6,12,14-16H2,1-2H3
• InChIKey: IYZRURNWCDRIKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-methyl-4-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(5-methyl-4-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(5-methyl-4-{[3-(3-pyridinylmethoxy)-1-piperidinyl]methyl}-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0712267
• LogD (pH = 7.4): 2.7406933
• Log P: 3.0912042
• 摩尔折射率: 127.7749 cm^3
• 极化性: 45.83835 Å^3
• 极化表面积: 77.69 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: 7
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.18
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7