3-chloro-N-[4-(4-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 347188
• 分子式: C24H27ClN4O2
• 平均质量: 438.94978
• 单一同位素质量: 438.1822538
• SMILES: C(=O)(Nc1ccc(N2CCC(N(C(c3nocc3)C)C)CC2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CN(C(c1nocc1)C)C1CCN(CC1)c1ccc(cc1)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C24H27ClN4O2/c1-17(23-12-15-31-27-23)28(2)21-10-13-29(14-11-21)22-8-6-20(7-9-22)26-24(30)18-4-3-5-19(25)16-18/h3-9,12,15-17,21H,10-11,13-14H2,1-2H3,(H,26,30)
• InChIKey: BIRUZRKNHSQLMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[4-(4-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 3-chloro-N-[4-(4-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 3-chloro-N-(4-{4-[[1-(3-isoxazolyl)ethyl](methyl)amino]-1-piperidinyl}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.991449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1740127
• LogD (pH = 7.4): 3.9268556
• Log P: 4.54328
• 摩尔折射率: 126.3023 cm^3
• 极化性: 47.045452 Å^3
• 极化表面积: 61.61 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: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.49
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6