N-{2-cyclobutyl-1-methyl-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-7-yl}oxolane-2-carboxamide

• ChemBase编号: 749512
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)N1CCC(CC1)c1ccncc1)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C28H33N5O3/c1-32-25-22(30-26(32)20-4-2-5-20)16-21(17-23(25)31-27(34)24-6-3-15-36-24)28(35)33-13-9-19(10-14-33)18-7-11-29-12-8-18/h7-8,11-12,16-17,19-20,24H,2-6,9-10,13-15H2,1H3,(H,31,34)
• InChIKey: VFWMVVVHCVVFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-cyclobutyl-1-methyl-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-cyclobutyl-3-methyl-6-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1,3-benzodiazol-4-yl}oxolane-2-carboxamide
• 别名: N-(2-cyclobutyl-1-methyl-5-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-1H-benzimidazol-7-yl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.459568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.596456
• LogD (pH = 7.4): 2.8593898
• Log P: 2.8634615
• 摩尔折射率: 138.4093 cm^3
• 极化性: 53.340523 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -6.87
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5