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

• ChemBase编号: 480951
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCO)CC1
• Canonical SMILES: OCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C20H32N4O2/c1-16-3-2-4-18(22-16)15-23-10-7-19(8-11-23)24-12-5-17(6-13-24)20(26)21-9-14-25/h2-4,17,19,25H,5-15H2,1H3,(H,21,26)
• InChIKey: IDCFKISREFAZFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.381029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.27927
• LogD (pH = 7.4): -2.6667383
• Log P: -0.26363957
• 摩尔折射率: 103.3573 cm^3
• 极化性: 40.396954 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.04
• LOG S: -1.8
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6