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

• ChemBase编号: 443654
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CN2CC(O)CCC2)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O2/c20-17-5-3-15(4-6-17)12-16-7-10-22(11-8-16)19(24)14-21-9-1-2-18(23)13-21/h3-6,16,18,23H,1-2,7-14H2
• InChIKey: USFXYMZSOMWKTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0644093
• LogD (pH = 7.4): 1.5793558
• Log P: 1.9424846
• 摩尔折射率: 92.7948 cm^3
• 极化性: 35.751205 Å^3
• 极化表面积: 43.78 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: 2.74
• LOG S: -3.98
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4