2-{3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 459353
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H27N5O2/c1-14-11-20-5-4-16(14)22-7-9-23(10-8-22)18(25)15-3-2-6-21(12-15)13-17(19)24/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H2,19,24)
• InChIKey: PHHKDFBPEKCULJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(3-methyl-4-pyridinyl)-1-piperazinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.183321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.226095
• LogD (pH = 7.4): -1.5209727
• Log P: -0.23537347
• 摩尔折射率: 97.1713 cm^3
• 极化性: 36.929245 Å^3
• 极化表面积: 82.77 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: -0.1
• LOG S: -2.94
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4