(1-{[4-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 325415
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CC(CO)CCC2)cc(nc2c1cccc2)C1CC1
• Canonical SMILES: OCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C29H33N3O3/c33-19-21-4-3-11-31(17-21)16-20-7-10-28-23(14-20)18-32(12-13-35-28)29(34)25-15-27(22-8-9-22)30-26-6-2-1-5-24(25)26/h1-2,5-7,10,14-15,21-22,33H,3-4,8-9,11-13,16-19H2
• InChIKey: KTFJZSORWGERGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-(2-cyclopropylquinoline-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[4-(2-cyclopropylquinoline-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidin-3-yl)methanol
• 别名: [1-({4-[(2-cyclopropyl-4-quinolinyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-3-piperidinyl]methanol

理论计算性质

JChem

• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.431447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55624855
• LogD (pH = 7.4): 2.2932396
• Log P: 3.4969501
• 摩尔折射率: 136.9348 cm^3
• 极化性: 53.87604 Å^3

Provided by Chembridge

• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.38