2-(1-ethylpiperidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 756353
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: C(=O)(N(Cc1sc(cc1)C)Cc1ccncc1)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C21H29N3OS/c1-3-23-12-8-18(9-13-23)14-21(25)24(15-19-6-10-22-11-7-19)16-20-5-4-17(2)26-20/h4-7,10-11,18H,3,8-9,12-16H2,1-2H3
• InChIKey: AOTAURLTZOXLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(1-ethylpiperidin-4-yl)-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.094892725
• LogD (pH = 7.4): 1.5833433
• Log P: 3.239115
• 摩尔折射率: 108.3238 cm^3
• 极化性: 41.693073 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: 2.8
• LOG S: -3.0
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7