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

• ChemBase编号: 560877
• 分子式: C18H29FN2O
• 平均质量: 308.4340632
• 单一同位素质量: 308.22639178
• SMILES: N1(C(CN(CCC1)CCCO)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: OCCCN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H29FN2O/c1-15(2)18-14-20(10-4-12-22)9-3-11-21(18)13-16-5-7-17(19)8-6-16/h5-8,15,18,22H,3-4,9-14H2,1-2H3
• InChIKey: RLBYINXSCCPVAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9333725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2030199
• LogD (pH = 7.4): 0.11265452
• Log P: 2.638352
• 摩尔折射率: 90.3047 cm^3
• 极化性: 35.01624 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.35
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6