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

• ChemBase编号: 352471
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C(=O)CCC2CCCC2)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)c1ncccn1)CCC1CCCC1
• InChI: InChI=1S/C21H32N4O/c26-20(7-6-17-4-1-2-5-17)25-15-10-19(16-25)18-8-13-24(14-9-18)21-22-11-3-12-23-21/h3,11-12,17-19H,1-2,4-10,13-16H2
• InChIKey: QTKGGHGEZXEASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 2-{4-[1-(3-cyclopentylpropanoyl)-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): 3.1087725
• LogD (pH = 7.4): 3.1109967
• Log P: 3.111025
• 摩尔折射率: 104.8325 cm^3
• 极化性: 40.00629 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -5.39
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5