1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 737575
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(CCN(C(=O)CN2CC(CC2)N(C)C)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CN(C1CCN(C1)CC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)C
• InChI: InChI=1S/C21H31N3O2/c1-17(25)21(18-7-5-4-6-8-18)10-13-24(14-11-21)20(26)16-23-12-9-19(15-23)22(2)3/h4-8,19H,9-16H2,1-3H3
• InChIKey: NDHRQCDSLYQFDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
• 别名: 1-(1-{[3-(dimethylamino)-1-pyrrolidinyl]acetyl}-4-phenyl-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.913655
• LogD (pH = 7.4): -0.39822197
• Log P: 1.3679631
• 摩尔折射率: 104.803 cm^3
• 极化性: 40.828728 Å^3
• 极化表面积: 43.86 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.27
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5