N-[(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 479754
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(nccc1)Cc1cc(CN2CC(CNC(=O)C)CCC2)ccc1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H26N4O/c1-16(24)20-12-19-7-3-9-22(14-19)13-17-5-2-6-18(11-17)15-23-10-4-8-21-23/h2,4-6,8,10-11,19H,3,7,9,12-15H2,1H3,(H,20,24)
• InChIKey: KNHXUKDTMCZZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: N-({1-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.025648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4975345
• LogD (pH = 7.4): 0.17269388
• Log P: 1.5991577
• 摩尔折射率: 107.6615 cm^3
• 极化性: 37.06829 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6