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

• ChemBase编号: 608858
• 分子式: C30H30N4O2
• 平均质量: 478.5848
• 单一同位素质量: 478.23687622
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1ccc2c(c1)OCCO2)c1ccncc1
• InChI: InChI=1S/C30H30N4O2/c1-21-3-2-4-25(17-21)26-19-32-30(24-7-11-31-12-8-24)33-29(26)23-9-13-34(14-10-23)20-22-5-6-27-28(18-22)36-16-15-35-27/h2-8,11-12,17-19,23H,9-10,13-16,20H2,1H3
• InChIKey: OOYNSRMWJYQKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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): 2.1674385
• LogD (pH = 7.4): 3.945664
• Log P: 5.106117
• 摩尔折射率: 152.0417 cm^3
• 极化性: 56.364346 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.84
• LOG S: -5.91
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5