N-(3-chloro-4-fluorophenyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 333038
• 分子式: C19H22ClFN4O
• 平均质量: 376.8555832
• 单一同位素质量: 376.14661724
• SMILES: N1(Cc2ncccn2)CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1ncccn1
• InChI: InChI=1S/C19H22ClFN4O/c20-16-12-15(3-4-17(16)21)24-19(26)5-2-14-6-10-25(11-7-14)13-18-22-8-1-9-23-18/h1,3-4,8-9,12,14H,2,5-7,10-11,13H2,(H,24,26)
• InChIKey: MKBRTYUETYWNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1127546
• LogD (pH = 7.4): 3.240917
• Log P: 3.3161507
• 摩尔折射率: 101.6322 cm^3
• 极化性: 38.28418 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.71
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6