2-(3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 733310
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H25N3O3/c21-20(24)15-26-18-6-1-4-16(10-18)12-23-9-3-7-19(13-23)25-14-17-5-2-8-22-11-17/h1-2,4-6,8,10-11,19H,3,7,9,12-15H2,(H2,21,24)
• InChIKey: GABJRDKXMFQCMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[3-(3-pyridinylmethoxy)-1-piperidinyl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.523647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3604109
• LogD (pH = 7.4): 0.44758686
• Log P: 1.3534018
• 摩尔折射率: 99.6811 cm^3
• 极化性: 38.96311 Å^3
• 极化表面积: 77.68 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.36
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 8