2-(1-ethylpiperidin-4-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 458554
• 分子式: C18H30N2OS
• 平均质量: 322.5086
• 单一同位素质量: 322.20788459
• SMILES: C(=O)(N(Cc1cscc1)CC(C)C)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N(Cc1cscc1)CC(C)C
• InChI: InChI=1S/C18H30N2OS/c1-4-19-8-5-16(6-9-19)11-18(21)20(12-15(2)3)13-17-7-10-22-14-17/h7,10,14-16H,4-6,8-9,11-13H2,1-3H3
• InChIKey: UNHFZGSHAHNVJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(1-ethylpiperidin-4-yl)-N-isobutyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.026091028
• LogD (pH = 7.4): 1.544165
• Log P: 3.1983173
• 摩尔折射率: 94.7719 cm^3
• 极化性: 36.761646 Å^3

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.35