N-({1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase编号: 449972
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(CC(=O)N2CC(CNC(=O)c3c4c(ccc3)cccc4)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccc2c1cccc2)Cc1nonc1C
• InChI: InChI=1S/C22H24N4O3/c1-15-20(25-29-24-15)12-21(27)26-11-5-6-16(14-26)13-23-22(28)19-10-4-8-17-7-2-3-9-18(17)19/h2-4,7-10,16H,5-6,11-14H2,1H3,(H,23,28)
• InChIKey: QLTCVVFDELBDDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.402771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7333022
• LogD (pH = 7.4): 1.7333025
• Log P: 1.7333025
• 摩尔折射率: 110.2368 cm^3
• 极化性: 42.345592 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.54
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5