2-(4-chloro-1H-pyrazol-1-yl)-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 601932
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: n1(ncc(c1)Cl)CC(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(Cn1ncc(c1)Cl)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C16H21ClN4O2/c17-14-8-19-21(10-14)12-16(22)18-7-13-3-1-5-20(9-13)11-15-4-2-6-23-15/h2,4,6,8,10,13H,1,3,5,7,9,11-12H2,(H,18,22)
• InChIKey: LHBOPMKOKZSXNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(4-chloro-1H-pyrazol-1-yl)-N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.165834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5546744
• LogD (pH = 7.4): 0.2129936
• Log P: 1.2135507
• 摩尔折射率: 99.7435 cm^3
• 极化性: 34.11546 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 1.41
• LOG S: -2.86
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6