1-[4-({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}amino)piperidin-1-yl]ethan-1-one

• ChemBase编号: 471562
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(CNC2CCN(C(=O)C)CC2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H25N3O3/c1-15(24)23-12-9-17(10-13-23)22-14-16-6-5-11-21-20(16)26-19-8-4-3-7-18(19)25-2/h3-8,11,17,22H,9-10,12-14H2,1-2H3
• InChIKey: MQBSVRXIYXMGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}amino)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}amino)piperidin-1-yl]ethanone
• 别名: 1-acetyl-N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5478902
• LogD (pH = 7.4): -0.09990991
• Log P: 1.5046961
• 摩尔折射率: 99.8889 cm^3
• 极化性: 39.013767 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.38
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5