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

• ChemBase编号: 478582
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(CNC2CCN(C(=O)C)CC2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CC(=O)N1CCC(CC1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-15-6-3-4-8-19(15)25-20-17(7-5-11-21-20)14-22-18-9-12-23(13-10-18)16(2)24/h3-8,11,18,22H,9-10,12-14H2,1-2H3
• InChIKey: CQSFXQLDZKEZBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8775778
• LogD (pH = 7.4): 0.5690753
• Log P: 2.1757889
• 摩尔折射率: 98.4669 cm^3
• 极化性: 38.262646 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.87
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5