N-(2,3-dihydroxypropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 355443
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCC(O)CO)CC1
• Canonical SMILES: OCC(CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)O
• InChI: InChI=1S/C21H34N4O3/c1-16-3-2-4-18(23-16)14-24-9-7-19(8-10-24)25-11-5-17(6-12-25)21(28)22-13-20(27)15-26/h2-4,17,19-20,26-27H,5-15H2,1H3,(H,22,28)
• InChIKey: JWIZALBFNPEVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(2,3-dihydroxypropyl)-1'-[(6-methylpyridin-2-yl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.981633
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.909605
• LogD (pH = 7.4): -3.2970731
• Log P: -0.89397454
• 摩尔折射率: 109.3198 cm^3
• 极化性: 42.863457 Å^3
• 极化表面积: 88.93 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: 6
• 质子供体: 3
• Log P: -0.52
• LOG S: -1.61
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7