1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethan-1-one

• ChemBase编号: 683621
• 分子式: C18H23F2NO2
• 平均质量: 323.3775264
• 单一同位素质量: 323.16968542
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)F)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1ccc(c(c1)F)F)CC1CC1
• InChI: InChI=1S/C18H23F2NO2/c19-15-5-4-14(8-16(15)20)9-17(23)21-7-1-6-18(11-21,12-22)10-13-2-3-13/h4-5,8,13,22H,1-3,6-7,9-12H2
• InChIKey: UHZFSFYHOXLNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
• 别名: {3-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5618064
• LogD (pH = 7.4): 2.5618067
• Log P: 2.5618067
• 摩尔折射率: 84.1488 cm^3
• 极化性: 32.173298 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 2.68
• LOG S: -3.85
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5