4-{2-[(4-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-5-methylpyrimidin-2-yl)sulfanyl]ethyl}morpholine

• ChemBase编号: 447897
• 分子式: C24H31ClN4O3S
• 平均质量: 491.04594
• 单一同位素质量: 490.18053955
• SMILES: c1(nc(ncc1C)SCCN1CCOCC1)C1CN(Cc2c(cc3c(c2)OCO3)Cl)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)Cc1cc2OCOc2cc1Cl)SCCN1CCOCC1
• InChI: InChI=1S/C24H31ClN4O3S/c1-17-13-26-24(33-10-7-28-5-8-30-9-6-28)27-23(17)18-3-2-4-29(14-18)15-19-11-21-22(12-20(19)25)32-16-31-21/h11-13,18H,2-10,14-16H2,1H3
• InChIKey: BAPDSWROLMOJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-5-methylpyrimidin-2-yl)sulfanyl]ethyl}morpholine
• IUPAC传统名: 4-{2-[(4-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-5-methylpyrimidin-2-yl)sulfanyl]ethyl}morpholine
• 别名: 4-{2-[(4-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}-5-methyl-2-pyrimidinyl)thio]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5434085
• LogD (pH = 7.4): 3.8346357
• Log P: 4.1362734
• 摩尔折射率: 133.1133 cm^3
• 极化性: 51.62762 Å^3
• 极化表面积: 59.95 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: 7
• 质子供体: 0
• Log P: 4.24
• LOG S: -3.05
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 7