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

• ChemBase编号: 551345
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(NC1(CN2CCOCC2)CCCC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NC1(CCCC1)CN1CCOCC1)C
• InChI: InChI=1S/C21H33N3O2/c1-17-7-6-8-18(15-17)19(23(2)3)20(25)22-21(9-4-5-10-21)16-24-11-13-26-14-12-24/h6-8,15,19H,4-5,9-14,16H2,1-3H3,(H,22,25)
• InChIKey: LXNFLBUQNAPSJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.258973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4717388
• LogD (pH = 7.4): 2.21679
• Log P: 2.6133516
• 摩尔折射率: 105.5871 cm^3
• 极化性: 41.37019 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: 2.35
• LOG S: -3.83
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6