2-(dimethylamino)-N-{3-[1-(pyridin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]propyl}acetamide

• ChemBase编号: 348092
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(CC=C(CC1)CCCNC(=O)CN(C)C)Cc1ncccc1
• Canonical SMILES: CN(CC(=O)NCCCC1=CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C18H28N4O/c1-21(2)15-18(23)20-11-5-6-16-8-12-22(13-9-16)14-17-7-3-4-10-19-17/h3-4,7-8,10H,5-6,9,11-15H2,1-2H3,(H,20,23)
• InChIKey: MNHAKINNOQJSIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6651325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1376579
• LogD (pH = 7.4): 0.080177836
• Log P: 0.72207725
• 摩尔折射率: 94.9692 cm^3
• 极化性: 36.666374 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -0.74
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8