N-{3-[4-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)piperidin-1-yl]phenyl}pyridine-4-carboxamide

• ChemBase编号: 385835
• 分子式: C26H27ClN4O2
• 平均质量: 462.97118
• 单一同位素质量: 462.1822538
• SMILES: N1(Cc2c(OCC1)ccc(c2)Cl)C1CCN(c2cc(NC(=O)c3ccncc3)ccc2)CC1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C1CCN(CC1)c1cccc(c1)NC(=O)c1ccncc1
• InChI: InChI=1S/C26H27ClN4O2/c27-21-4-5-25-20(16-21)18-31(14-15-33-25)23-8-12-30(13-9-23)24-3-1-2-22(17-24)29-26(32)19-6-10-28-11-7-19/h1-7,10-11,16-17,23H,8-9,12-15,18H2,(H,29,32)
• InChIKey: CYBZDXBRSKKSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)piperidin-1-yl]phenyl}pyridine-4-carboxamide
• IUPAC传统名: N-{3-[4-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidin-1-yl]phenyl}pyridine-4-carboxamide
• 别名: N-{3-[4-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-piperidinyl]phenyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.917834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.96429
• LogD (pH = 7.4): 3.6134312
• Log P: 3.9816298
• 摩尔折射率: 133.2259 cm^3
• 极化性: 50.103886 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.83
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4