2-(3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 429457
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)CCC(CC1)c1ccncc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H23N3O2/c20-19(23)14-24-18-3-1-2-15(12-18)13-22-10-6-17(7-11-22)16-4-8-21-9-5-16/h1-5,8-9,12,17H,6-7,10-11,13-14H2,(H2,20,23)
• InChIKey: UPEXGNPEBZOYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-{3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.52365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6766988
• LogD (pH = 7.4): 0.13868445
• Log P: 1.4815288
• 摩尔折射率: 93.5994 cm^3
• 极化性: 36.355522 Å^3
• 极化表面积: 68.45 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.03
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6