2-(4-phenylpiperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 544383
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(CC(=O)NCc2ncccc2)CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C19H23N3O/c23-19(21-14-18-8-4-5-11-20-18)15-22-12-9-17(10-13-22)16-6-2-1-3-7-16/h1-8,11,17H,9-10,12-15H2,(H,21,23)
• InChIKey: WQCVJYSZLNBMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylpiperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(4-phenylpiperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(4-phenyl-1-piperidinyl)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.904115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.02987995
• LogD (pH = 7.4): 1.605898
• Log P: 1.944348
• 摩尔折射率: 91.5107 cm^3
• 极化性: 35.69518 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -1.71
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5