2-(dimethylamino)-2-(3-fluorophenyl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]acetamide

• ChemBase编号: 763665
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C(=O)(NC1(CN2CCOCC2)CCCC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NC1(CCCC1)CN1CCOCC1)C
• InChI: InChI=1S/C20H30FN3O2/c1-23(2)18(16-6-5-7-17(21)14-16)19(25)22-20(8-3-4-9-20)15-24-10-12-26-13-11-24/h5-7,14,18H,3-4,8-13,15H2,1-2H3,(H,22,25)
• InChIKey: NHIBCBZWTHCNFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[1-(4-morpholinylmethyl)cyclopentyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.458048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3974049
• LogD (pH = 7.4): 1.996258
• Log P: 2.2426322
• 摩尔折射率: 100.7623 cm^3
• 极化性: 39.26006 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.51
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6