5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-[2-(piperidin-1-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 561383
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CCC1CCNCc1cc(OC)ccc1)CCN1CCCCC1
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1CCN1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c1-26-20-7-5-6-18(16-20)17-22-11-10-19-8-9-21(25)24(19)15-14-23-12-3-2-4-13-23/h5-7,16,19,22H,2-4,8-15,17H2,1H3
• InChIKey: FTTVNDOWWQXBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-[2-(piperidin-1-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-[2-(piperidin-1-yl)ethyl]pyrrolidin-2-one
• 别名: 5-{2-[(3-methoxybenzyl)amino]ethyl}-1-[2-(1-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2701216
• LogD (pH = 7.4): -1.4576378
• Log P: 1.8352027
• 摩尔折射率: 105.6515 cm^3
• 极化性: 41.43305 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -1.29
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8