4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

• ChemBase编号: 522924
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC2c3c(CCC2)cccc3)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NC1CCCc2c1cccc2)C1CC1
• InChI: InChI=1S/C26H30N2O3/c29-25(27-24-7-3-5-18-4-1-2-6-23(18)24)19-10-12-21(13-11-19)31-22-14-16-28(17-15-22)26(30)20-8-9-20/h1-2,4,6,10-13,20,22,24H,3,5,7-9,14-17H2,(H,27,29)
• InChIKey: DEUJBOCJOVZUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(1,2,3,4-tetrahydro-1-naphthalenyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.138024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6366532
• LogD (pH = 7.4): 3.6366537
• Log P: 3.6366537
• 摩尔折射率: 120.4122 cm^3
• 极化性: 46.31004 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.96
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5