N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 393799
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(CC(CN(C(=O)CN(Cc2ccncc2)C)C)CC1)c1ccccc1
• Canonical SMILES: CN(CC(=O)N(CC1CCN(C1)c1ccccc1)C)Cc1ccncc1
• InChI: InChI=1S/C21H28N4O/c1-23(14-18-8-11-22-12-9-18)17-21(26)24(2)15-19-10-13-25(16-19)20-6-4-3-5-7-20/h3-9,11-12,19H,10,13-17H2,1-2H3
• InChIKey: HCGFDHFQXBFYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• 别名: N~1~,N~2~-dimethyl-N~1~-[(1-phenyl-3-pyrrolidinyl)methyl]-N~2~-(4-pyridinylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26744443
• LogD (pH = 7.4): 1.6795408
• Log P: 1.7908782
• 摩尔折射率: 106.2118 cm^3
• 极化性: 40.59305 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.87
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7