1-[(4-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 516007
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c12c(OCCN(C1)CC)ccc(c2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: CCN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C22H29N3O2/c1-2-24-12-13-27-21-6-5-18(14-19(21)17-24)16-25-10-7-22(26,8-11-25)20-4-3-9-23-15-20/h3-6,9,14-15,26H,2,7-8,10-13,16-17H2,1H3
• InChIKey: HSPOELZPEKXZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(4-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.787231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9734817
• LogD (pH = 7.4): 0.42325866
• Log P: 1.6322801
• 摩尔折射率: 108.4558 cm^3
• 极化性: 42.166725 Å^3
• 极化表面积: 48.83 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: 1
• Log P: 1.59
• LOG S: -2.49
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3