N-{[1-(carbamoylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-N-ethyl-2-phenylacetamide

• ChemBase编号: 860373
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(N(CC1=CCN(CC(=O)N)CC1)CC)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)Cc1ccccc1)CC1=CCN(CC1)CC(=O)N
• InChI: InChI=1S/C18H25N3O2/c1-2-21(18(23)12-15-6-4-3-5-7-15)13-16-8-10-20(11-9-16)14-17(19)22/h3-8H,2,9-14H2,1H3,(H2,19,22)
• InChIKey: VTCYCUSRBLAYDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(carbamoylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-N-ethyl-2-phenylacetamide
• IUPAC传统名: N-{[1-(carbamoylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}-N-ethyl-2-phenylacetamide
• 别名: 2-[4-{[ethyl(phenylacetyl)amino]methyl}-3,6-dihydropyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.930314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73348564
• LogD (pH = 7.4): 0.49553072
• Log P: 0.59494084
• 摩尔折射率: 92.5247 cm^3
• 极化性: 35.398 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 0.78
• LOG S: -2.16
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7