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

• ChemBase编号: 623574
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1(C(CN(C(=O)CCO)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: OCCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H27FN2O2/c1-14(2)17-13-21(18(23)8-11-22)10-3-9-20(17)12-15-4-6-16(19)7-5-15/h4-7,14,17,22H,3,8-13H2,1-2H3
• InChIKey: UMWHHTLNGAGJLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.51
• 极化表面积: 43.78 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.771117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76274556
• LogD (pH = 7.4): 1.0108008
• Log P: 1.9151531
• 摩尔折射率: 89.8198 cm^3
• 极化性: 34.70863 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5