4-(piperidin-3-ylmethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 602461
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(nccc1)CCNC(=O)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CC1CCCNC1)NCCn1cccn1
• InChI: InChI=1S/C18H24N4O/c23-18(20-10-12-22-11-2-9-21-22)17-6-4-15(5-7-17)13-16-3-1-8-19-14-16/h2,4-7,9,11,16,19H,1,3,8,10,12-14H2,(H,20,23)
• InChIKey: YNTWOXNLDXFTNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-3-ylmethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: 4-(piperidin-3-ylmethyl)-N-[2-(pyrazol-1-yl)ethyl]benzamide
• 别名: 4-(3-piperidinylmethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.174846
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3223367
• LogD (pH = 7.4): -0.75710744
• Log P: 1.9047304
• 摩尔折射率: 102.9705 cm^3
• 极化性: 35.013454 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 1.81
• LOG S: -3.02
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6