N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 608218
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: N1(CC(C(=O)NCc2n(ccn2)CC)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCn1ccnc1CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H34N6O/c1-2-28-14-10-25-22(28)16-26-23(30)20-6-4-11-29(18-20)21-7-12-27(13-8-21)17-19-5-3-9-24-15-19/h3,5,9-10,14-15,20-21H,2,4,6-8,11-13,16-18H2,1H3,(H,26,30)
• InChIKey: WJJHUMPRTKHNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.713137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4083247
• LogD (pH = 7.4): -2.1026046
• Log P: 0.6291814
• 摩尔折射率: 119.3814 cm^3
• 极化性: 46.179928 Å^3
• 极化表面积: 66.29 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: 0.45
• LOG S: -1.28
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7