3-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 747100
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C24H27N5O2/c30-22(28-17-19-4-3-11-25-16-19)8-7-18-9-14-29(15-10-18)24(31)21-6-2-1-5-20(21)23-26-12-13-27-23/h1-6,11-13,16,18H,7-10,14-15,17H2,(H,26,27)(H,28,30)
• InChIKey: SVFIVPHOCBXHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[2-(1H-imidazol-2-yl)benzoyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1691779
• LogD (pH = 7.4): 1.7873988
• Log P: 1.8073534
• 摩尔折射率: 129.7188 cm^3
• 极化性: 45.989056 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.09
• LOG S: -5.03
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7