4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine

• ChemBase编号: 760463
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2onc(c2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1onc(c1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C22H29N3O4/c1-16-13-19(29-23-16)15-24-11-7-17(8-12-24)28-21-14-18(27-2)5-6-20(21)22(26)25-9-3-4-10-25/h5-6,13-14,17H,3-4,7-12,15H2,1-2H3
• InChIKey: QAJUDMQWGFCULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine
• 别名: 4-[5-methoxy-2-(pyrrolidin-1-ylcarbonyl)phenoxy]-1-[(3-methylisoxazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41073105
• LogD (pH = 7.4): 1.2040453
• Log P: 1.5288891
• 摩尔折射率: 111.3719 cm^3
• 极化性: 42.197586 Å^3

Provided by Chembridge

• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.55