1-{1-[(2-methylnaphthalen-1-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 426276
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2c3c(ccc2C)cccc3)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C21H26N2O/c1-16-8-9-17-5-2-3-6-19(17)20(16)15-22-13-10-18(11-14-22)23-12-4-7-21(23)24/h2-3,5-6,8-9,18H,4,7,10-15H2,1H3
• InChIKey: LCRKMDQAVSOTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methylnaphthalen-1-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(2-methylnaphthalen-1-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[(2-methyl-1-naphthyl)methyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.43040285
• LogD (pH = 7.4): 0.9916755
• Log P: 2.8982441
• 摩尔折射率: 98.7097 cm^3
• 极化性: 39.35604 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.39
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3