3-{1-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 648392
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCCC2)CC1)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)CCC(=O)N1CCCC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H35N3O2/c1-18-6-9-20(10-7-18)22(24(2)3)23(28)26-16-12-19(13-17-26)8-11-21(27)25-14-4-5-15-25/h6-7,9-10,19,22H,4-5,8,11-17H2,1-3H3
• InChIKey: AQXFTFNLQVXXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: N,N-dimethyl-1-(4-methylphenyl)-2-oxo-2-{4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5998017
• LogD (pH = 7.4): 2.2014108
• Log P: 2.510901
• 摩尔折射率: 113.802 cm^3
• 极化性: 44.040802 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -2.25
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5