2-[3-({4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 615875
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: N1(Cc2cc(F)ccc2)CCN(Cc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H27FN2O2/c22-20-6-1-4-18(14-20)16-23-8-3-9-24(11-10-23)17-19-5-2-7-21(15-19)26-13-12-25/h1-2,4-7,14-15,25H,3,8-13,16-17H2
• InChIKey: KKCKFUDPIHHCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[3-({4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxy]ethanol
• 别名: 2-(3-{[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3071118
• LogD (pH = 7.4): 1.4238877
• Log P: 2.8411236
• 摩尔折射率: 103.1007 cm^3
• 极化性: 39.75835 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.63
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7