4-{2-[(4-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}-5-methylpyrimidin-2-yl)sulfanyl]ethyl}morpholine

• ChemBase编号: 483779
• 分子式: C24H33FN4O2S
• 平均质量: 460.6078232
• 单一同位素质量: 460.23082554
• SMILES: c1(nc(ncc1C)SCCN1CCOCC1)C1CN(Cc2cc(c(cc2)F)OC)CCC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C
• InChI: InChI=1S/C24H33FN4O2S/c1-18-15-26-24(32-13-10-28-8-11-31-12-9-28)27-23(18)20-4-3-7-29(17-20)16-19-5-6-21(25)22(14-19)30-2/h5-6,14-15,20H,3-4,7-13,16-17H2,1-2H3
• InChIKey: XLQDSQFLKZZTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}-5-methylpyrimidin-2-yl)sulfanyl]ethyl}morpholine
• IUPAC传统名: 4-{2-[(4-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}-5-methylpyrimidin-2-yl)sulfanyl]ethyl}morpholine
• 别名: 4-[2-({4-[1-(4-fluoro-3-methoxybenzyl)-3-piperidinyl]-5-methyl-2-pyrimidinyl}thio)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9320907
• LogD (pH = 7.4): 3.368149
• Log P: 3.8940258
• 摩尔折射率: 129.2212 cm^3
• 极化性: 49.455288 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.51
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7