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

• ChemBase编号: 505592
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: c1(n(ccn1)CC)CN1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H34N6O/c1-2-28-14-10-25-22(28)18-27-12-7-21(8-13-27)29-11-4-6-20(17-29)23(30)26-16-19-5-3-9-24-15-19/h3,5,9-10,14-15,20-21H,2,4,6-8,11-13,16-18H2,1H3,(H,26,30)
• InChIKey: PJKWHUABGMTGGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.485135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4708889
• LogD (pH = 7.4): -2.0395956
• Log P: 0.6291814
• 摩尔折射率: 119.3814 cm^3
• 极化性: 46.179916 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: 0.81
• LOG S: -1.58
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7