2-(3-phenylpiperidin-1-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 400484
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(CC(c2ccccc2)CCC1)CC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCCc1ccncc1
• InChI: InChI=1S/C20H25N3O/c24-20(22-13-10-17-8-11-21-12-9-17)16-23-14-4-7-19(15-23)18-5-2-1-3-6-18/h1-3,5-6,8-9,11-12,19H,4,7,10,13-16H2,(H,22,24)
• InChIKey: VKWXKTQCOHWDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpiperidin-1-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-phenylpiperidin-1-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-(3-phenyl-1-piperidinyl)-N-[2-(4-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.567764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17524716
• LogD (pH = 7.4): 1.6676983
• Log P: 2.229491
• 摩尔折射率: 96.7109 cm^3
• 极化性: 37.540268 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.75
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6