N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase编号: 485181
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(CC(=O)N2CC(CNC(=O)c3c4c(ccc3)cccc4)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccc2c1cccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C24H27N3O3/c1-16-22(17(2)30-26-16)13-23(28)27-12-6-7-18(15-27)14-25-24(29)21-11-5-9-19-8-3-4-10-20(19)21/h3-5,8-11,18H,6-7,12-15H2,1-2H3,(H,25,29)
• InChIKey: ZVZXYSRZWFGTIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• 别名: N-({1-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}methyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3226657
• LogD (pH = 7.4): 2.322713
• Log P: 2.3227136
• 摩尔折射率: 116.8299 cm^3
• 极化性: 44.97548 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.5
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5