2-(4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 579910
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1(ncc(c1)C)CC1CCN(C(=O)C2CCN(CC(=O)N)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C18H29N5O2/c1-14-10-20-23(11-14)12-15-2-8-22(9-3-15)18(25)16-4-6-21(7-5-16)13-17(19)24/h10-11,15-16H,2-9,12-13H2,1H3,(H2,19,24)
• InChIKey: HQTCKEIGRBRKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(4-{4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-[4-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}carbonyl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.977279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9443965
• LogD (pH = 7.4): -0.43772835
• Log P: -0.213505
• 摩尔折射率: 108.176 cm^3
• 极化性: 37.107304 Å^3
• 极化表面积: 84.46 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: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.21
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5