2-methoxy-N-(propan-2-yl)-N-{[1-(pyridin-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

• ChemBase编号: 649820
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N(C(=O)COC)(CC1=CCCN(C1)Cc1ccncc1)C(C)C
• Canonical SMILES: COCC(=O)N(C(C)C)CC1=CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C18H27N3O2/c1-15(2)21(18(22)14-23-3)13-17-5-4-10-20(12-17)11-16-6-8-19-9-7-16/h5-9,15H,4,10-14H2,1-3H3
• InChIKey: SSRTVFRCJSAWJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(propan-2-yl)-N-{[1-(pyridin-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-isopropyl-2-methoxy-N-{[1-(pyridin-4-ylmethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}acetamide
• 别名: N-isopropyl-2-methoxy-N-{[1-(pyridin-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 19.769379
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3898715
• LogD (pH = 7.4): 0.3302108
• Log P: 0.8388145
• 摩尔折射率: 93.2239 cm^3
• 极化性: 35.82247 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.06
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7