5-(3-methylphenyl)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 399738
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(C(=O)C2CCOCC2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)C1CCOCC1)c1ccncc1
• InChI: InChI=1S/C27H30N4O2/c1-19-3-2-4-23(17-19)24-18-29-26(21-5-11-28-12-6-21)30-25(24)20-7-13-31(14-8-20)27(32)22-9-15-33-16-10-22/h2-6,11-12,17-18,20,22H,7-10,13-16H2,1H3
• InChIKey: XADXGIJBXKXGQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylphenyl)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-(3-methylphenyl)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine
• 别名: 5-(3-methylphenyl)-2-(4-pyridinyl)-4-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-4-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5606816
• LogD (pH = 7.4): 3.5632656
• Log P: 3.5632987
• 摩尔折射率: 139.4936 cm^3
• 极化性: 51.36218 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -4.99
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4