1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 452301
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c1(nc2c(n1C)cccc2)CN1C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1nc2c(n1C)cccc2)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C26H27N5O2/c1-30-22-12-6-5-11-21(22)29-24(30)18-31-16-8-7-13-23(31)26(32)28-19-14-15-25(27-17-19)33-20-9-3-2-4-10-20/h2-6,9-12,14-15,17,23H,7-8,13,16,18H2,1H3,(H,28,32)
• InChIKey: NEMVKWYFIXIZIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.361464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7738533
• LogD (pH = 7.4): 4.3347373
• Log P: 4.3494234
• 摩尔折射率: 128.3815 cm^3
• 极化性: 50.33413 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: 4.99
• LOG S: -5.37
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6