2-(cyclohex-1-en-1-yl)-1-{4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 428280
• 分子式: C29H32N4O
• 平均质量: 452.59058
• 单一同位素质量: 452.25761166
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(C(=O)CC2=CCCCC2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)CC1=CCCCC1)c1ccncc1
• InChI: InChI=1S/C29H32N4O/c1-21-6-5-9-25(18-21)26-20-31-29(24-10-14-30-15-11-24)32-28(26)23-12-16-33(17-13-23)27(34)19-22-7-3-2-4-8-22/h5-7,9-11,14-15,18,20,23H,2-4,8,12-13,16-17,19H2,1H3
• InChIKey: GCFJJTIWCGAHSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-{4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-{4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-5-(3-methylphenyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.052171
• LogD (pH = 7.4): 5.054755
• Log P: 5.054788
• 摩尔折射率: 147.3702 cm^3
• 极化性: 54.16093 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 4.1
• LOG S: -7.05
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5