N-{2-[1-(1H-imidazol-4-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]ethyl}-2-methylbenzamide

• ChemBase编号: 865911
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c(c[nH]c1)CN1CC=C(CC1)CCNC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)NCCC1=CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H24N4O/c1-15-4-2-3-5-18(15)19(24)21-9-6-16-7-10-23(11-8-16)13-17-12-20-14-22-17/h2-5,7,12,14H,6,8-11,13H2,1H3,(H,20,22)(H,21,24)
• InChIKey: PHGRJXSUZJKBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(1H-imidazol-4-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]ethyl}-2-methylbenzamide
• IUPAC传统名: N-{2-[1-(1H-imidazol-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]ethyl}-2-methylbenzamide
• 别名: N-{2-[1-(1H-imidazol-4-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]ethyl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.906848
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14574966
• LogD (pH = 7.4): 1.5680997
• Log P: 1.8528084
• 摩尔折射率: 97.7626 cm^3
• 极化性: 36.622395 Å^3
• 极化表面积: 61.02 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: 1.56
• LOG S: -2.9
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6