2-(3-fluoro-4-hydroxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 641024
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCOCC1)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C18H25FN2O3/c19-16-11-15(1-2-17(16)22)12-18(23)21-5-3-14(4-6-21)13-20-7-9-24-10-8-20/h1-2,11,14,22H,3-10,12-13H2
• InChIKey: QBCLRNLVEJUZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: 2-fluoro-4-{2-[4-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 8.517418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9755198
• LogD (pH = 7.4): 0.72933054
• Log P: 0.98267835
• 摩尔折射率: 90.5221 cm^3
• 极化性: 34.69043 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.06
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4