2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 834813
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCC(CC1)CN1CCOCC1)C
• InChI: InChI=1S/C20H30FN3O2/c1-22(2)19(17-5-3-4-6-18(17)21)20(25)24-9-7-16(8-10-24)15-23-11-13-26-14-12-23/h3-6,16,19H,7-15H2,1-2H3
• InChIKey: TUXSOUSIVXSDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-(2-fluorophenyl)-N,N-dimethyl-2-[4-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5557096
• LogD (pH = 7.4): 1.0270561
• Log P: 1.6566
• 摩尔折射率: 101.6062 cm^3
• 极化性: 39.25988 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.58
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5