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

• ChemBase编号: 586858
• 分子式: C29H32N4O
• 平均质量: 452.59058
• 单一同位素质量: 452.25761166
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(C(=O)CC2=CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1)CC1=CCCCC1
• InChI: InChI=1S/C29H32N4O/c1-21-8-5-6-12-25(21)26-19-31-29(23-13-15-30-16-14-23)32-28(26)24-11-7-17-33(20-24)27(34)18-22-9-3-2-4-10-22/h5-6,8-9,12-16,19,24H,2-4,7,10-11,17-18,20H2,1H3
• InChIKey: QCAPGOQMZZXYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-{3-[5-(2-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-{3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-[1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl]-5-(2-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): 5.1981144
• LogD (pH = 7.4): 5.2006946
• Log P: 5.2007275
• 摩尔折射率: 147.2162 cm^3
• 极化性: 54.160675 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: 3.95
• LOG S: -6.73
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5