N-[(3-chlorophenyl)methyl]-3-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 409137
• 分子式: C22H28ClN3O3
• 平均质量: 417.92902
• 单一同位素质量: 417.18191945
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C22H28ClN3O3/c1-15(2)19-13-20(29-25-19)22(28)26-10-8-16(9-11-26)6-7-21(27)24-14-17-4-3-5-18(23)12-17/h3-5,12-13,15-16H,6-11,14H2,1-2H3,(H,24,27)
• InChIKey: ZZVZEVWYRLJLBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chlorobenzyl)-3-{1-[(3-isopropyl-5-isoxazolyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.424706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3822083
• LogD (pH = 7.4): 3.382209
• Log P: 3.382209
• 摩尔折射率: 113.7365 cm^3
• 极化性: 43.144382 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.18
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6