2-(4-phenylpiperidin-1-yl)-N-{3-[(pyridin-3-yl)amino]propyl}acetamide

• ChemBase编号: 345632
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(CC(=O)NCCCNc2cnccc2)CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCCCNc1cccnc1
• InChI: InChI=1S/C21H28N4O/c26-21(24-13-5-12-23-20-8-4-11-22-16-20)17-25-14-9-19(10-15-25)18-6-2-1-3-7-18/h1-4,6-8,11,16,19,23H,5,9-10,12-15,17H2,(H,24,26)
• InChIKey: PIIJQZZPTVOHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylpiperidin-1-yl)-N-{3-[(pyridin-3-yl)amino]propyl}acetamide
• IUPAC传统名: 2-(4-phenylpiperidin-1-yl)-N-[3-(pyridin-3-ylamino)propyl]acetamide
• 别名: 2-(4-phenyl-1-piperidinyl)-N-[3-(3-pyridinylamino)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.62853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0053314
• LogD (pH = 7.4): 0.9990988
• Log P: 1.4728618
• 摩尔折射率: 106.5685 cm^3
• 极化性: 40.51837 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.08
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8