3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(3-methylpyridin-2-yl)ethyl]benzamide

• ChemBase编号: 505277
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCCc3ncccc3C)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1)NCCc1ncccc1C
• InChI: InChI=1S/C24H29N3O3/c1-17-4-3-12-25-22(17)9-13-26-23(28)19-5-2-6-21(16-19)30-20-10-14-27(15-11-20)24(29)18-7-8-18/h2-6,12,16,18,20H,7-11,13-15H2,1H3,(H,26,28)
• InChIKey: PRSFMJAFFUQZDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.596455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1309183
• LogD (pH = 7.4): 2.2601457
• Log P: 2.2620943
• 摩尔折射率: 115.2919 cm^3
• 极化性: 44.305717 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: 1.12
• LOG S: -5.59
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7