3-{[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 697831
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(=O)NCc4cnccc4)ccc3)CC2)c(nco1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C(=O)c1ocnc1C)NCc1cccnc1
• InChI: InChI=1S/C23H24N4O4/c1-16-21(30-15-26-16)23(29)27-10-7-19(8-11-27)31-20-6-2-5-18(12-20)22(28)25-14-17-4-3-9-24-13-17/h2-6,9,12-13,15,19H,7-8,10-11,14H2,1H3,(H,25,28)
• InChIKey: VOWISXRYQCSXAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3-{[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3-({1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4-piperidinyl}oxy)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.503237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42530066
• LogD (pH = 7.4): 0.49681556
• Log P: 0.49782917
• 摩尔折射率: 114.5232 cm^3
• 极化性: 43.071564 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -5.1
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6