4-{1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-3-yl}-5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine

• ChemBase编号: 434473
• 分子式: C27H32N4O2S
• 平均质量: 476.63358
• 单一同位素质量: 476.22459728
• SMILES: c1(nc(ncc1C)SCc1ncccc1)C1CN(CC(Cc2cc3c(OCO3)cc2)C)CCC1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCCC(C1)c1nc(ncc1C)SCc1ccccn1
• InChI: InChI=1S/C27H32N4O2S/c1-19(12-21-8-9-24-25(13-21)33-18-32-24)15-31-11-5-6-22(16-31)26-20(2)14-29-27(30-26)34-17-23-7-3-4-10-28-23/h3-4,7-10,13-14,19,22H,5-6,11-12,15-18H2,1-2H3
• InChIKey: JZLXKIVUIFRQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-3-yl}-5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 4-{1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-3-yl}-5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine
• 别名: 4-{1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-piperidinyl}-5-methyl-2-[(2-pyridinylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1514993
• LogD (pH = 7.4): 3.776636
• Log P: 5.3669114
• 摩尔折射率: 136.9204 cm^3
• 极化性: 53.191128 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.64
• LOG S: -6.2
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 8