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

• ChemBase编号: 423214
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C21H27N3O2/c1-23(15-17-9-11-22-12-10-17)16-21(25)24-13-4-3-8-20(24)18-6-5-7-19(14-18)26-2/h5-7,9-12,14,20H,3-4,8,13,15-16H2,1-2H3
• InChIKey: UZHOUYBTNMAFIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9216648
• LogD (pH = 7.4): 2.1835372
• Log P: 2.292298
• 摩尔折射率: 103.032 cm^3
• 极化性: 40.117825 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: 2.85
• LOG S: -2.91
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6