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

• ChemBase编号: 711175
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCC2CN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H26N4O/c1-22-11-3-6-16(14-22)8-10-20-19(24)18-7-2-5-17(13-18)15-23-12-4-9-21-23/h2,4-5,7,9,12-13,16H,3,6,8,10-11,14-15H2,1H3,(H,20,24)
• InChIKey: JCYDETSYSVSMGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.925995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2268344
• LogD (pH = 7.4): 0.13060506
• Log P: 2.131871
• 摩尔折射率: 108.4192 cm^3
• 极化性: 36.851143 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: 1.65
• LOG S: -2.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6