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

• ChemBase编号: 404516
• 分子式: C28H32N4O
• 平均质量: 440.57988
• 单一同位素质量: 440.25761166
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)CC2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1)CC1CCCC1
• InChI: InChI=1S/C28H32N4O/c1-20-7-2-5-11-24(20)25-19-30-28(23-10-6-14-29-18-23)31-27(25)22-12-15-32(16-13-22)26(33)17-21-8-3-4-9-21/h2,5-7,10-11,14,18-19,21-22H,3-4,8-9,12-13,15-17H2,1H3
• InChIKey: KDSJFMWSWKHUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-[1-(cyclopentylacetyl)-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): 4.9975166
• LogD (pH = 7.4): 5.0061197
• Log P: 5.0062304
• 摩尔折射率: 141.9192 cm^3
• 极化性: 52.55022 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: 3.52
• LOG S: -6.39
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5