2-(4-{[4-(1-benzylpiperidine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 318705
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO)C1N(Cc2ccccc2)CCCC1
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C1CCCCN1Cc1ccccc1
• InChI: InChI=1S/C29H40N4O3/c34-18-16-30-12-14-31(15-13-30)21-25-9-10-28-26(20-25)23-33(17-19-36-28)29(35)27-8-4-5-11-32(27)22-24-6-2-1-3-7-24/h1-3,6-7,9-10,20,27,34H,4-5,8,11-19,21-23H2
• InChIKey: PWBFIHMOEBOQAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(1-benzylpiperidine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(1-benzylpiperidine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-[4-({4-[(1-benzyl-2-piperidinyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-1-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1410391
• LogD (pH = 7.4): 1.3409913
• Log P: 2.589049
• 摩尔折射率: 144.1801 cm^3
• 极化性: 56.12281 Å^3
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.94
• LOG S: -1.4
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 7