4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(pyridin-3-yl)propan-2-yl]benzamide

• ChemBase编号: 721298
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC(Cc2cnccc2)C)cc1)C1CC1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C24H29N3O3/c1-17(15-18-3-2-12-25-16-18)26-23(28)19-6-8-21(9-7-19)30-22-10-13-27(14-11-22)24(29)20-4-5-20/h2-3,6-9,12,16-17,20,22H,4-5,10-11,13-15H2,1H3,(H,26,28)
• InChIKey: UELRQBHJWPPKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(pyridin-3-yl)propan-2-yl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(pyridin-3-yl)propan-2-yl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[1-methyl-2-(3-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.156174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.044876
• LogD (pH = 7.4): 2.1341245
• Log P: 2.1354246
• 摩尔折射率: 115.2473 cm^3
• 极化性: 44.3806 Å^3
• 极化表面积: 71.53 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: 0.98
• LOG S: -4.84
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7