4-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 564599
• 分子式: C30H28N4O3
• 平均质量: 492.56832
• 单一同位素质量: 492.21614078
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2)c1ccncc1
• InChI: InChI=1S/C30H28N4O3/c1-20-3-2-4-23(17-20)25-19-32-29(22-7-11-31-12-8-22)33-28(25)21-9-13-34(14-10-21)30(35)24-5-6-26-27(18-24)37-16-15-36-26/h2-8,11-12,17-19,21H,9-10,13-16H2,1H3
• InChIKey: DTAGSWSDHFSPCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-piperidinyl]-5-(3-methylphenyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.420366
• LogD (pH = 7.4): 4.4229493
• Log P: 4.422982
• 摩尔折射率: 152.3708 cm^3
• 极化性: 55.861206 Å^3
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.71
• LOG S: -6.77
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 4