2-{2-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 645101
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)COc2c(CN3CC=C(CC3)C)cccc2)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)COc1ccccc1CN1CCC(=CC1)C
• InChI: InChI=1S/C21H30N2O2/c1-17-7-11-22(12-8-17)15-19-5-3-4-6-20(19)25-16-21(24)23-13-9-18(2)10-14-23/h3-7,18H,8-16H2,1-2H3
• InChIKey: MEDNVSSWVQUJRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethanone
• 别名: 4-methyl-1-{2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 16.58602
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.26473218
• LogD (pH = 7.4): 2.0388656
• Log P: 2.9004626
• 摩尔折射率: 102.8413 cm^3
• 极化性: 39.668636 Å^3
• 极化表面积: 32.78 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: 3.5
• LOG S: -4.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5