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

• ChemBase编号: 825712
• 分子式: C19H23FN2OS
• 平均质量: 346.4621232
• 单一同位素质量: 346.15151259
• SMILES: N1(C(=O)CCc2cscc2)CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C(=O)CCc1cscc1
• InChI: InChI=1S/C19H23FN2OS/c20-18-4-1-3-17(13-18)14-21-8-2-9-22(11-10-21)19(23)6-5-16-7-12-24-15-16/h1,3-4,7,12-13,15H,2,5-6,8-11,14H2
• InChIKey: FCCCSEYQJLYGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(thiophen-3-yl)propan-1-one
• 别名: 1-(3-fluorobenzyl)-4-[3-(3-thienyl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4075843
• LogD (pH = 7.4): 2.9757094
• Log P: 3.2506685
• 摩尔折射率: 96.4325 cm^3
• 极化性: 36.805424 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.66
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5