4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-{[1-(dimethylamino)cyclohexyl]methyl}benzamide

• ChemBase编号: 650219
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCC1(CCCCC1)N(C)C)C1CC1
• InChI: InChI=1S/C25H37N3O3/c1-27(2)25(14-4-3-5-15-25)18-26-23(29)19-8-10-21(11-9-19)31-22-12-16-28(17-13-22)24(30)20-6-7-20/h8-11,20,22H,3-7,12-18H2,1-2H3,(H,26,29)
• InChIKey: UVDAECOCICSVDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.038732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7127077
• LogD (pH = 7.4): 0.59413886
• Log P: 2.6650712
• 摩尔折射率: 122.5407 cm^3
• 极化性: 47.532555 Å^3
• 极化表面积: 61.88 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: 2.51
• LOG S: -4.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6