N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 416147
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n1(nccc1)Cc1cc(C(=O)NCC2CCN(Cc3oc(cc3)C)CC2)ccc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C23H28N4O2/c1-18-6-7-22(29-18)17-26-12-8-19(9-13-26)15-24-23(28)21-5-2-4-20(14-21)16-27-11-3-10-25-27/h2-7,10-11,14,19H,8-9,12-13,15-17H2,1H3,(H,24,28)
• InChIKey: POJKVKOGYNVRTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.922292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2205798
• LogD (pH = 7.4): 1.5271618
• Log P: 2.6715834
• 摩尔折射率: 125.9714 cm^3
• 极化性: 43.22986 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.06
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7