1-(4-{4-methoxy-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 480067
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)c1c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCCCC1c1cccnc1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H31N3O4/c1-18(29)27-14-10-20(11-15-27)32-24-9-8-21(31-2)16-22(24)25(30)28-13-4-3-7-23(28)19-6-5-12-26-17-19/h5-6,8-9,12,16-17,20,23H,3-4,7,10-11,13-15H2,1-2H3
• InChIKey: QFZXDWBRPJSYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-methoxy-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-methoxy-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethanone
• 别名: 3-(1-{2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-2-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5579431
• LogD (pH = 7.4): 1.6255771
• Log P: 1.62653
• 摩尔折射率: 121.8464 cm^3
• 极化性: 46.90636 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.86
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4