1-propyl-4-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino}pyrrolidin-2-one

• ChemBase编号: 718288
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C1(=O)N(CC(C1)NC1CCN(Cc2cnccc2)CC1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H28N4O/c1-2-8-22-14-17(11-18(22)23)20-16-5-9-21(10-6-16)13-15-4-3-7-19-12-15/h3-4,7,12,16-17,20H,2,5-6,8-11,13-14H2,1H3
• InChIKey: TYIBDIWGSWEMEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-4-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-propyl-4-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino}pyrrolidin-2-one
• 别名: 1-propyl-4-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9005
• LogD (pH = 7.4): -1.7156894
• Log P: 0.46370637
• 摩尔折射率: 91.9736 cm^3
• 极化性: 36.17224 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.47
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6