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

• ChemBase编号: 567305
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C21H27N3O3/c1-23(15-17-7-11-22-12-8-17)16-21(25)24-13-9-18(10-14-24)27-20-6-4-3-5-19(20)26-2/h3-8,11-12,18H,9-10,13-16H2,1-2H3
• InChIKey: KUHNWWHSSTZVCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.06160642
• LogD (pH = 7.4): 1.200938
• Log P: 1.3099029
• 摩尔折射率: 104.5914 cm^3
• 极化性: 40.795776 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.58
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7