2-(3-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 431837
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N(Cc1cnccc1)(Cc1cc(OCC(=O)N)ccc1)C1CCCCCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN(C1CCCCCC1)Cc1cccnc1
• InChI: InChI=1S/C22H29N3O2/c23-22(26)17-27-21-11-5-7-18(13-21)15-25(16-19-8-6-12-24-14-19)20-9-3-1-2-4-10-20/h5-8,11-14,20H,1-4,9-10,15-17H2,(H2,23,26)
• InChIKey: RSGHEJNSTAJYMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)acetamide
• 别名: 2-(3-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.389838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.091040865
• LogD (pH = 7.4): 1.4274645
• Log P: 3.1786518
• 摩尔折射率: 107.0416 cm^3
• 极化性: 41.96165 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.36
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 8