N-propyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 316603
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N(Cc1cscc1)CCC
• Canonical SMILES: CCCN(C(=O)C(c1cccnc1)N1CCCC1)Cc1cscc1
• InChI: InChI=1S/C19H25N3OS/c1-2-9-22(14-16-7-12-24-15-16)19(23)18(21-10-3-4-11-21)17-6-5-8-20-13-17/h5-8,12-13,15,18H,2-4,9-11,14H2,1H3
• InChIKey: IBYSUNVWNVLZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-propyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-propyl-2-(3-pyridinyl)-2-(1-pyrrolidinyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0269421
• LogD (pH = 7.4): 2.567236
• Log P: 2.817362
• 摩尔折射率: 98.4213 cm^3
• 极化性: 38.08538 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.36
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7