4-[4-(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]morpholine

• ChemBase编号: 651708
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1)C1CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C26H31N5O2/c32-26(20-6-8-21(9-7-20)29-15-17-33-18-16-29)30-13-10-22(11-14-30)31-24(19-3-1-4-19)28-23-5-2-12-27-25(23)31/h2,5-9,12,19,22H,1,3-4,10-11,13-18H2
• InChIKey: DIZOMZPJADMWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]morpholine
• IUPAC传统名: 4-[4-(4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]morpholine
• 别名: 2-cyclobutyl-3-{1-[4-(4-morpholinyl)benzoyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9770908
• LogD (pH = 7.4): 2.9778085
• Log P: 2.9778175
• 摩尔折射率: 127.9977 cm^3
• 极化性: 49.020058 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -5.88
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4