N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)cyclopentanamine

• ChemBase编号: 456360
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(c(CNC2CCCC2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC1CCCC1
• InChI: InChI=1S/C17H21N3O/c1-13-8-9-16(12-19-13)21-17-14(5-4-10-18-17)11-20-15-6-2-3-7-15/h4-5,8-10,12,15,20H,2-3,6-7,11H2,1H3
• InChIKey: IGPSQXDHEIDZCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)cyclopentanamine
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)cyclopentanamine
• 别名: N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.57528925
• LogD (pH = 7.4): 0.8689038
• Log P: 2.6770666
• 摩尔折射率: 82.5512 cm^3
• 极化性: 32.47805 Å^3
• 极化表面积: 47.04 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: 2.58
• LOG S: -3.58
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5