4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(naphthalen-1-ylmethyl)benzamide

• ChemBase编号: 764770
• 分子式: C27H28N2O3
• 平均质量: 428.52282
• 单一同位素质量: 428.20999277
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2c3c(ccc2)cccc3)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C27H28N2O3/c30-26(28-18-22-6-3-5-19-4-1-2-7-25(19)22)20-10-12-23(13-11-20)32-24-14-16-29(17-15-24)27(31)21-8-9-21/h1-7,10-13,21,24H,8-9,14-18H2,(H,28,30)
• InChIKey: WJPPCBDSKQPIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(naphthalen-1-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(naphthalen-1-ylmethyl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(1-naphthylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.008211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.637337
• LogD (pH = 7.4): 3.6373374
• Log P: 3.6373374
• 摩尔折射率: 124.6806 cm^3
• 极化性: 49.112217 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -6.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6