4-[2-({4-[1-(cyclohex-3-ene-1-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine

• ChemBase编号: 449709
• 分子式: C23H34N4O2S
• 平均质量: 430.60666
• 单一同位素质量: 430.24024735
• SMILES: N1(C(=O)C2CC=CCC2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)C1CCC=CC1
• InChI: InChI=1S/C23H34N4O2S/c1-18-16-24-23(30-15-12-26-10-13-29-14-11-26)25-21(18)20-8-5-9-27(17-20)22(28)19-6-3-2-4-7-19/h2-3,16,19-20H,4-15,17H2,1H3
• InChIKey: DVSQWQKULQAMSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({4-[1-(cyclohex-3-ene-1-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine
• IUPAC传统名: 4-[2-({4-[1-(cyclohex-3-ene-1-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine
• 别名: 4-[2-({4-[1-(3-cyclohexen-1-ylcarbonyl)-3-piperidinyl]-5-methyl-2-pyrimidinyl}thio)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4261618
• LogD (pH = 7.4): 3.1392636
• Log P: 3.162997
• 摩尔折射率: 124.519 cm^3
• 极化性: 47.527016 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.61
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6