N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 648409
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(c1cc(CC2CCNCC2)ccc1)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)NCCNc1ccncc1C
• InChI: InChI=1S/C21H28N4O/c1-16-15-23-10-7-20(16)24-11-12-25-21(26)19-4-2-3-18(14-19)13-17-5-8-22-9-6-17/h2-4,7,10,14-15,17,22H,5-6,8-9,11-13H2,1H3,(H,23,24)(H,25,26)
• InChIKey: XFIURFWOCVQQAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.037639
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.048706
• LogD (pH = 7.4): -1.5394176
• Log P: 2.1674438
• 摩尔折射率: 107.2222 cm^3
• 极化性: 40.21359 Å^3
• 极化表面积: 66.05 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: 3
• 质子供体: 3
• Log P: 2.89
• LOG S: -4.24
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 7