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

• ChemBase编号: 853837
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C22H37N5O/c1-18-5-4-6-20(24-18)17-26-12-9-21(10-13-26)27-14-7-19(8-15-27)22(28)23-11-16-25(2)3/h4-6,19,21H,7-17H2,1-3H3,(H,23,28)
• InChIKey: XAQRBVDIBCHFIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.062239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.4586673
• LogD (pH = 7.4): -3.0976405
• Log P: 0.44510695
• 摩尔折射率: 115.0841 cm^3
• 极化性: 44.9955 Å^3
• 极化表面积: 51.71 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.31
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7