4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine

• ChemBase编号: 436553
• 分子式: C25H33N3O2S
• 平均质量: 439.61342
• 单一同位素质量: 439.22934831
• SMILES: c1(nc(ncc1C)SCC1OCCC1)C1CN(C/C=C/c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)c1nc(SCC2CCCO2)ncc1C
• InChI: InChI=1S/C25H33N3O2S/c1-19-16-26-25(31-18-23-8-5-15-30-23)27-24(19)21-7-4-14-28(17-21)13-3-6-20-9-11-22(29-2)12-10-20/h3,6,9-12,16,21,23H,4-5,7-8,13-15,17-18H2,1-2H3/b6-3+
• InChIKey: LCJKIRWXYIGIAU-ZZXKWVIFSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• 别名: 4-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}-5-methyl-2-[(tetrahydro-2-furanylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7105126
• LogD (pH = 7.4): 4.439475
• Log P: 4.9796844
• 摩尔折射率: 130.4845 cm^3
• 极化性: 49.952232 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.91
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7