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

• ChemBase编号: 610636
• 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)CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)Oc1ccccc1C)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-17-5-3-4-6-20(17)26-19-9-13-24(14-10-19)21(25)16-23(2)15-18-7-11-22-12-8-18/h3-8,11-12,19H,9-10,13-16H2,1-2H3
• InChIKey: NLWOCSHZPWWHHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone
• 别名: N-methyl-2-[4-(2-methylphenoxy)-1-piperidinyl]-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): 0.6094862
• LogD (pH = 7.4): 1.8720306
• Log P: 1.9809955
• 摩尔折射率: 103.1694 cm^3
• 极化性: 40.04582 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