N-[(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 358417
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1c(N(C)C)ccc(CN2CCC(CNC(=O)C)CC2)c1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H26N4O/c1-13(21)17-10-14-6-8-20(9-7-14)12-15-4-5-16(18-11-15)19(2)3/h4-5,11,14H,6-10,12H2,1-3H3,(H,17,21)
• InChIKey: LMSFLTDGNSBPBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)methyl]acetamide
• 别名: N-[(1-{[6-(dimethylamino)-3-pyridinyl]methyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.752957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9232601
• LogD (pH = 7.4): -0.14227888
• Log P: 0.89009666
• 摩尔折射率: 86.8295 cm^3
• 极化性: 32.827408 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.69
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5