2-(azepan-1-yl)-1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}ethan-1-one

• ChemBase编号: 485006
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: N1(C(=O)CN2CCCCCC2)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1CCCCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O2/c22-19-8-6-18(7-9-19)14-21(17-25)10-5-13-24(16-21)20(26)15-23-11-3-1-2-4-12-23/h6-9,25H,1-5,10-17H2
• InChIKey: VQGWMKBPDBXYNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(azepan-1-yl)-1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}ethanone
• 别名: [1-(1-azepanylacetyl)-3-(4-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.022106916
• LogD (pH = 7.4): 1.7518606
• Log P: 2.6371403
• 摩尔折射率: 102.1301 cm^3
• 极化性: 39.502335 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -2.74
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5