1-[(2-fluorophenyl)methyl]-4-(piperidin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 859018
• 分子式: C18H28FN3
• 平均质量: 305.4334232
• 单一同位素质量: 305.22672613
• SMILES: c1(CN2CCN(CC3CCNCC3)CCC2)c(F)cccc1
• Canonical SMILES: Fc1ccccc1CN1CCCN(CC1)CC1CCNCC1
• InChI: InChI=1S/C18H28FN3/c19-18-5-2-1-4-17(18)15-22-11-3-10-21(12-13-22)14-16-6-8-20-9-7-16/h1-2,4-5,16,20H,3,6-15H2
• InChIKey: HZDIOOFUOFOMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-(piperidin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-(piperidin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(2-fluorobenzyl)-4-(piperidin-4-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.6801367
• LogD (pH = 7.4): -3.299808
• Log P: 2.0687828
• 摩尔折射率: 90.707 cm^3
• 极化性: 35.19996 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 4