2-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)piperidin-1-yl]acetamide

• ChemBase编号: 722718
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)C(CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)C(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H28N4O2/c1-21-11-12-23(17(13-21)15-5-3-2-4-6-15)19(25)16-7-9-22(10-8-16)14-18(20)24/h2-6,16-17H,7-14H2,1H3,(H2,20,24)
• InChIKey: AHZCMTVUJQXOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)piperidin-1-yl]acetamide
• IUPAC传统名: 2-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)piperidin-1-yl]acetamide
• 别名: 2-{4-[(4-methyl-2-phenyl-1-piperazinyl)carbonyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.87037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9890537
• LogD (pH = 7.4): -0.1508061
• Log P: 0.2060901
• 摩尔折射率: 98.2253 cm^3
• 极化性: 38.277473 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.22
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4