4-methoxy-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 699697
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C22H31N3O4/c1-15(2)25-11-8-18(9-12-25)29-21-14-17(6-7-20(21)27-5)22(26)24(4)16(3)19-10-13-28-23-19/h6-7,10,13-16,18H,8-9,11-12H2,1-5H3
• InChIKey: KWVYQQIERBCGBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• 别名: 3-[(1-isopropyl-4-piperidinyl)oxy]-N-[1-(3-isoxazolyl)ethyl]-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6798789
• LogD (pH = 7.4): 0.93599385
• Log P: 2.4953394
• 摩尔折射率: 112.501 cm^3
• 极化性: 42.99681 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.48
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5