2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-(4-methylphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 631953
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)Oc1ccc(cc1)C)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O2/c1-17-5-7-19(8-6-17)26-20-9-12-24(13-10-20)21(25)16-23(2)15-18-4-3-11-22-14-18/h3-8,11,14,20H,9-10,12-13,15-16H2,1-2H3
• InChIKey: XQGLIYIIXGMVBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-(4-methylphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-(4-methylphenoxy)piperidin-1-yl]ethanone
• 别名: N-methyl-2-[4-(4-methylphenoxy)-1-piperidinyl]-2-oxo-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72348344
• LogD (pH = 7.4): 1.8959881
• Log P: 1.9809955
• 摩尔折射率: 103.1694 cm^3
• 极化性: 40.04456 Å^3
• 极化表面积: 45.67 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: 2.96
• LOG S: -3.0
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6