4-[(1-ethylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 864355
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(=O)CC(C1)NC1CCN(CC1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1CCC(CC1)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H29N3O/c1-2-24-12-10-19(11-13-24)23-20-14-22(26)25(16-20)15-18-8-5-7-17-6-3-4-9-21(17)18/h3-9,19-20,23H,2,10-16H2,1H3
• InChIKey: ZXYVOLARYQBMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(1-ethylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(1-ethyl-4-piperidinyl)amino]-1-(1-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9815795
• LogD (pH = 7.4): -0.43262506
• Log P: 2.148333
• 摩尔折射率: 106.0567 cm^3
• 极化性: 42.802742 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.33
• LOG S: -1.9
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4