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

• ChemBase编号: 388122
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)CCC1)CCCC(=O)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)CCCN1CCCC1=O)CCc1ccccc1
• InChI: InChI=1S/C23H35N3O2/c1-24-14-5-10-21(18-24)19-26(17-13-20-8-3-2-4-9-20)23(28)12-7-16-25-15-6-11-22(25)27/h2-4,8-9,21H,5-7,10-19H2,1H3
• InChIKey: HNXPQEIQXURQSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2751209
• LogD (pH = 7.4): 0.38984442
• Log P: 1.8302314
• 摩尔折射率: 113.8471 cm^3
• 极化性: 44.122627 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.02
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 9