N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 611750
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(CC(CC(=O)NCC2(c3ccc(cc3)OC)CCCC2)OCC1)C(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C22H34N2O3/c1-17(2)24-12-13-27-20(15-24)14-21(25)23-16-22(10-4-5-11-22)18-6-8-19(26-3)9-7-18/h6-9,17,20H,4-5,10-16H2,1-3H3,(H,23,25)
• InChIKey: QAKYVDBFUODONB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide
• 别名: 2-(4-isopropylmorpholin-2-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.851925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8871974
• LogD (pH = 7.4): 2.556678
• Log P: 2.9603968
• 摩尔折射率: 107.5034 cm^3
• 极化性: 42.43626 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.47
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7