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

• ChemBase编号: 491806
• 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)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NC1(CCCC1)CN1CCOCC1)C
• InChI: InChI=1S/C20H30FN3O2/c1-23(2)18(16-7-3-4-8-17(16)21)19(25)22-20(9-5-6-10-20)15-24-11-13-26-14-12-24/h3-4,7-8,18H,5-6,9-15H2,1-2H3,(H,22,25)
• InChIKey: VURRBFCVEDXKOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.104622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19917382
• LogD (pH = 7.4): 2.0860555
• Log P: 2.2426322
• 摩尔折射率: 100.7623 cm^3
• 极化性: 39.25988 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