1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 718204
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(n(c(nc1)C)C)CN1CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(n1C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H27N5O2/c1-17-25-13-19(27(17)2)16-28-12-6-7-18(15-28)23(29)26-21-9-3-4-10-22(21)30-20-8-5-11-24-14-20/h3-5,8-11,13-14,18H,6-7,12,15-16H2,1-2H3,(H,26,29)
• InChIKey: CUVIFFLGVUQQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2,3-dimethylimidazol-4-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7601304
• LogD (pH = 7.4): 1.2055442
• Log P: 2.0088491
• 摩尔折射率: 117.3595 cm^3
• 极化性: 44.574165 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.92
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6