2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(1-phenylpiperidin-4-yl)acetamide

• ChemBase编号: 701065
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(CC1)c1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H29N5O2/c29-22(26-18-9-13-27(14-10-18)20-7-2-1-3-8-20)16-21-23(30)25-12-15-28(21)17-19-6-4-5-11-24-19/h1-8,11,18,21H,9-10,12-17H2,(H,25,30)(H,26,29)
• InChIKey: ACGYOTGYMZORCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(1-phenylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(1-phenylpiperidin-4-yl)acetamide
• 别名: 2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]-N-(1-phenyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.946762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38805288
• LogD (pH = 7.4): 0.7573307
• Log P: 0.763246
• 摩尔折射率: 115.9539 cm^3
• 极化性: 44.74741 Å^3
• 极化表面积: 77.57 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: 2
• Log P: 1.58
• LOG S: -2.65
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6