N-methyl-2-{methyl[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino}propanamide

• ChemBase编号: 617628
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N(C(C(=O)NC)C)(C1CCN(Cc2cnccc2)CC1)C
• Canonical SMILES: CNC(=O)C(N(C1CCN(CC1)Cc1cccnc1)C)C
• InChI: InChI=1S/C16H26N4O/c1-13(16(21)17-2)19(3)15-6-9-20(10-7-15)12-14-5-4-8-18-11-14/h4-5,8,11,13,15H,6-7,9-10,12H2,1-3H3,(H,17,21)
• InChIKey: WPBRKXOJGJMCIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{methyl[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino}propanamide
• IUPAC传统名: N-methyl-2-{methyl[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino}propanamide
• 别名: N-methyl-2-{methyl[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 15.723899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.965543
• LogD (pH = 7.4): -1.3986688
• Log P: 0.18725729
• 摩尔折射率: 85.1923 cm^3
• 极化性: 33.21721 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: 4
• 质子供体: 1
• Log P: 0.001
• LOG S: -1.33
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5