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

• ChemBase编号: 369093
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: N1(Cc2cc3CN(Cc4c(cc(cc4)OC)F)CCOc3cc2)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1ccc2c(c1)CN(CCO2)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C24H31FN2O3/c1-29-22-7-6-19(23(25)13-22)15-26-10-11-30-24-8-5-18(12-20(24)16-26)14-27-9-3-2-4-21(27)17-28/h5-8,12-13,21,28H,2-4,9-11,14-17H2,1H3
• InChIKey: VBQWXXOAWQIDLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.11208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16921304
• LogD (pH = 7.4): 2.2735002
• Log P: 3.4563782
• 摩尔折射率: 117.0343 cm^3
• 极化性: 45.2278 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -2.49
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5