2-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 727163
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)COc2ccc(CN3CC(CC3)OC)cc2)CCC(CC1)C
• Canonical SMILES: COC1CCN(C1)Cc1ccc(cc1)OCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C20H30N2O3/c1-16-7-11-22(12-8-16)20(23)15-25-18-5-3-17(4-6-18)13-21-10-9-19(14-21)24-2/h3-6,16,19H,7-15H2,1-2H3
• InChIKey: BBDCRXFUZSAHST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethanone
• 别名: 1-({4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}acetyl)-4-methylpiperidine

理论计算性质

JChem

• Acid pKa: 16.586525
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0038103
• LogD (pH = 7.4): 0.73756605
• Log P: 1.9139757
• 摩尔折射率: 99.0648 cm^3
• 极化性: 38.750854 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.14
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6