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

• ChemBase编号: 509850
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C(=O)CC2=CCCCC2)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)c1ncccn1)CC1=CCCCC1
• InChI: InChI=1S/C21H30N4O/c26-20(15-17-5-2-1-3-6-17)25-14-9-19(16-25)18-7-12-24(13-8-18)21-22-10-4-11-23-21/h4-5,10-11,18-19H,1-3,6-9,12-16H2
• InChIKey: MWRWDBZDSOLNCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.703193
• LogD (pH = 7.4): 2.7054172
• Log P: 2.7054458
• 摩尔折射率: 105.6825 cm^3
• 极化性: 39.764988 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -5.45
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4