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

• ChemBase编号: 551312
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1C)SCc1cccnc1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H28N4O3S/c1-18-13-28-26(34-16-20-4-2-10-27-14-20)29-25(18)21-5-3-11-30(15-21)24(31)9-7-19-6-8-22-23(12-19)33-17-32-22/h2,4,6,8,10,12-14,21H,3,5,7,9,11,15-17H2,1H3
• InChIKey: PFGJNDQLBFCGNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0981836
• LogD (pH = 7.4): 4.1750245
• Log P: 4.1761227
• 摩尔折射率: 132.4981 cm^3
• 极化性: 51.185505 Å^3
• 极化表面积: 77.44 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: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -5.83
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 7