N-methyl-2-[1-(quinolin-4-ylmethyl)piperidin-4-yl]acetamide

• ChemBase编号: 343177
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(Cc2c3c(ncc2)cccc3)CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C18H23N3O/c1-19-18(22)12-14-7-10-21(11-8-14)13-15-6-9-20-17-5-3-2-4-16(15)17/h2-6,9,14H,7-8,10-13H2,1H3,(H,19,22)
• InChIKey: OIMKDYNPUONNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(quinolin-4-ylmethyl)piperidin-4-yl]acetamide
• IUPAC传统名: N-methyl-2-[1-(quinolin-4-ylmethyl)piperidin-4-yl]acetamide
• 别名: N-methyl-2-[1-(quinolin-4-ylmethyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.112354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4389457
• LogD (pH = 7.4): 0.16687408
• Log P: 1.7507428
• 摩尔折射率: 88.1979 cm^3
• 极化性: 35.561 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.46
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4