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

• ChemBase编号: 752612
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(N(CCO)C)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C21H34N4O2/c1-17-4-3-5-19(22-17)16-24-10-8-20(9-11-24)25-12-6-18(7-13-25)21(27)23(2)14-15-26/h3-5,18,20,26H,6-16H2,1-2H3
• InChIKey: XMOMHYXFNZBRJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0520644
• LogD (pH = 7.4): -2.3647947
• Log P: -0.039963506
• 摩尔折射率: 108.254 cm^3
• 极化性: 42.238594 Å^3
• 极化表面积: 59.91 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: 1
• Log P: 0.53
• LOG S: -1.08
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6