1-[1-(5-chloro-2-methylpyrimidine-4-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 575602
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c1(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)nc(ncc1Cl)C
• Canonical SMILES: Cc1ncc(c(n1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)Cl
• InChI: InChI=1S/C19H20ClN3O2/c1-13(24)19(15-6-4-3-5-7-15)8-10-23(11-9-19)18(25)17-16(20)12-21-14(2)22-17/h3-7,12H,8-11H2,1-2H3
• InChIKey: YOTKLWIYRAQRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-chloro-2-methylpyrimidine-4-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(5-chloro-2-methylpyrimidine-4-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-{1-[(5-chloro-2-methyl-4-pyrimidinyl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9843907
• LogD (pH = 7.4): 2.984394
• Log P: 2.984394
• 摩尔折射率: 97.1803 cm^3
• 极化性: 36.90338 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.99
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3