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

• ChemBase编号: 315915
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCCCC1CCc1ccccn1)C
• InChI: InChI=1S/C25H29N3O3/c1-18-23(27-24(31-18)19-9-11-20(12-10-19)25(29)30-2)17-28-16-6-4-8-22(28)14-13-21-7-3-5-15-26-21/h3,5,7,9-12,15,22H,4,6,8,13-14,16-17H2,1-2H3
• InChIKey: SRBKNHAWHLPDFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3117726
• LogD (pH = 7.4): 3.0978856
• Log P: 4.189894
• 摩尔折射率: 130.2646 cm^3
• 极化性: 46.9174 Å^3
• 极化表面积: 68.46 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: 4.13
• LOG S: -4.88
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7