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

• ChemBase编号: 603856
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: N1(Cc2ncccn2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1ncccn1
• InChI: InChI=1S/C20H25ClN4O2/c1-27-18-7-6-16(12-17(18)21)24-20(26)8-5-15-4-2-11-25(13-15)14-19-22-9-3-10-23-19/h3,6-7,9-10,12,15H,2,4-5,8,11,13-14H2,1H3,(H,24,26)
• InChIKey: KTOPMNQCRVHATK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.42627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0412674
• LogD (pH = 7.4): 2.9988148
• Log P: 3.0460658
• 摩尔折射率: 107.802 cm^3
• 极化性: 41.113815 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.49
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7