2-(3-methoxyphenyl)-1-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 341529
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(C(=O)Cc3cc(OC)ccc3)CC2)CC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H35N3O3/c1-30-22-6-4-5-19(17-22)18-23(28)26-15-9-21(10-16-26)25-13-7-20(8-14-25)24(29)27-11-2-3-12-27/h4-6,17,20-21H,2-3,7-16,18H2,1H3
• InChIKey: XBRRFVWNADKHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-1-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-methoxyphenyl)-1-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-[(3-methoxyphenyl)acetyl]-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0418997
• LogD (pH = 7.4): -0.54182833
• Log P: 1.2398561
• 摩尔折射率: 118.434 cm^3
• 极化性: 45.90782 Å^3
• 极化表面积: 53.09 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: -2.27
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4