N-[(1-methylpiperidin-4-yl)methyl]-3-(2-oxopyrrolidin-1-yl)-N-(2-phenylethyl)propanamide

• ChemBase编号: 468911
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC1)CCC(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)CCN1CCCC1=O)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-23-14-9-20(10-15-23)18-25(16-11-19-6-3-2-4-7-19)22(27)12-17-24-13-5-8-21(24)26/h2-4,6-7,20H,5,8-18H2,1H3
• InChIKey: FJSBZLRFYPCQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-3-(2-oxopyrrolidin-1-yl)-N-(2-phenylethyl)propanamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-3-(2-oxopyrrolidin-1-yl)-N-(2-phenylethyl)propanamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-3-(2-oxo-1-pyrrolidinyl)-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6768117
• LogD (pH = 7.4): -0.06226388
• Log P: 1.5000135
• 摩尔折射率: 109.1909 cm^3
• 极化性: 42.27966 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -1.47
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8