3-cyclopentyl-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 395918
• 分子式: C29H34N4O
• 平均质量: 454.60646
• 单一同位素质量: 454.27326173
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)CCC2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1)CCC1CCCC1
• InChI: InChI=1S/C29H34N4O/c1-21-7-2-5-11-25(21)26-20-31-29(24-10-6-16-30-19-24)32-28(26)23-14-17-33(18-15-23)27(34)13-12-22-8-3-4-9-22/h2,5-7,10-11,16,19-20,22-23H,3-4,8-9,12-15,17-18H2,1H3
• InChIKey: ASKKWIABWHKLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 4-[1-(3-cyclopentylpropanoyl)-4-piperidinyl]-5-(2-methylphenyl)-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.417756
• LogD (pH = 7.4): 5.4263587
• Log P: 5.42647
• 摩尔折射率: 146.5202 cm^3
• 极化性: 54.396687 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -6.64
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6