1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 417988
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(n(ccn1)CC)CN1CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H27N5O2/c1-2-28-14-12-25-22(28)17-27-13-6-7-18(16-27)23(29)26-20-9-3-4-10-21(20)30-19-8-5-11-24-15-19/h3-5,8-12,14-15,18H,2,6-7,13,16-17H2,1H3,(H,26,29)
• InChIKey: MQUUWJRPYBOREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6553345
• LogD (pH = 7.4): 2.1442993
• Log P: 2.3957577
• 摩尔折射率: 117.1169 cm^3
• 极化性: 44.652336 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.04
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6