2-{4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]phenyl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 688905
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C(=O)(N1CCCC1)Cc1ccc(N2CCC(N3CC(OC)CCC3)CC2)cc1
• Canonical SMILES: COC1CCCN(C1)C1CCN(CC1)c1ccc(cc1)CC(=O)N1CCCC1
• InChI: InChI=1S/C23H35N3O2/c1-28-22-5-4-14-26(18-22)21-10-15-24(16-11-21)20-8-6-19(7-9-20)17-23(27)25-12-2-3-13-25/h6-9,21-22H,2-5,10-18H2,1H3
• InChIKey: HJHIIJXJUOGPEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]phenyl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]phenyl}-1-(pyrrolidin-1-yl)ethanone
• 别名: 3-methoxy-1'-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1847619
• LogD (pH = 7.4): 0.088681415
• Log P: 2.2106402
• 摩尔折射率: 114.6566 cm^3
• 极化性: 44.014214 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.38
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4