3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 395361
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)C1=CCCC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C21H35N3O2/c1-2-23-13-5-8-19(23)16-22-20(25)10-9-17-11-14-24(15-12-17)21(26)18-6-3-4-7-18/h6,17,19H,2-5,7-16H2,1H3,(H,22,25)
• InChIKey: CIQFSWHJXGRXII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.8678255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2132097
• LogD (pH = 7.4): 0.4467171
• Log P: 1.9004164
• 摩尔折射率: 105.9922 cm^3
• 极化性: 40.921818 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.54
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6