N-cyclopropyl-2-(dimethylamino)-2-(3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 355081
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C(=O)(N(C1CC1)Cc1cnccc1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N(C1CC1)Cc1cccnc1)N(C)C
• InChI: InChI=1S/C20H25N3O/c1-15-6-4-8-17(12-15)19(22(2)3)20(24)23(18-9-10-18)14-16-7-5-11-21-13-16/h4-8,11-13,18-19H,9-10,14H2,1-3H3
• InChIKey: FCSWSWYJSPYWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(dimethylamino)-2-(3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(dimethylamino)-2-(3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(dimethylamino)-2-(3-methylphenyl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.76696527
• LogD (pH = 7.4): 2.430503
• Log P: 2.7307782
• 摩尔折射率: 96.7543 cm^3
• 极化性: 37.534607 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.5
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6