2-(4-chlorophenoxy)-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 380939
• 分子式: C24H25ClN4O2S
• 平均质量: 468.9989
• 单一同位素质量: 468.13867474
• SMILES: N1(C(=O)COc2ccc(Cl)cc2)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCCC(C1)c1nc(ncc1C)SCc1cccnc1
• InChI: InChI=1S/C24H25ClN4O2S/c1-17-12-27-24(32-16-18-4-2-10-26-13-18)28-23(17)19-5-3-11-29(14-19)22(30)15-31-21-8-6-20(25)7-9-21/h2,4,6-10,12-13,19H,3,5,11,14-16H2,1H3
• InChIKey: HZSKGNYVFGAPBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenoxy)-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-chlorophenoxy)-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethanone
• 别名: 4-{1-[(4-chlorophenoxy)acetyl]-3-piperidinyl}-5-methyl-2-[(3-pyridinylmethyl)thio]pyrimidine

理论计算性质

JChem

• Acid pKa: 16.580568
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3169904
• LogD (pH = 7.4): 4.393831
• Log P: 4.394929
• 摩尔折射率: 128.1752 cm^3
• 极化性: 49.420612 Å^3
• 极化表面积: 68.21 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: 0
• Log P: 3.84
• LOG S: -6.23
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7