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

• ChemBase编号: 679322
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: n1(c(nc2c1nccc2)Cc1c(C)cccc1)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)N1CCC(CC1)n1c(Cc2ccccc2C)nc2c1nccc2
• InChI: InChI=1S/C30H33N5O2/c1-22-5-2-3-6-24(22)21-28-32-27-7-4-14-31-29(27)35(28)26-12-15-34(16-13-26)30(36)23-8-10-25(11-9-23)33-17-19-37-20-18-33/h2-11,14,26H,12-13,15-21H2,1H3
• InChIKey: NYYGOIIHQVNMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]morpholine
• IUPAC传统名: 4-[4-(4-{2-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]morpholine
• 别名: 2-(2-methylbenzyl)-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): 4.1006813
• LogD (pH = 7.4): 4.1012073
• Log P: 4.101214
• 摩尔折射率: 145.7606 cm^3
• 极化性: 55.586254 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -6.4
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5