N-(2-methoxyethyl)-2-(4-phenylpiperidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 753636
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: C(=O)(N(Cc1cscc1)CCOC)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: COCCN(C(=O)CN1CCC(CC1)c1ccccc1)Cc1cscc1
• InChI: InChI=1S/C21H28N2O2S/c1-25-13-12-23(15-18-9-14-26-17-18)21(24)16-22-10-7-20(8-11-22)19-5-3-2-4-6-19/h2-6,9,14,17,20H,7-8,10-13,15-16H2,1H3
• InChIKey: FIARSFOAXBXIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(4-phenylpiperidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(4-phenylpiperidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-(2-methoxyethyl)-2-(4-phenyl-1-piperidinyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Log P: 3.037691
• 摩尔折射率: 107.2358 cm^3
• 极化性: 41.44601 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.92437685
• LogD (pH = 7.4): 2.608036

Provided by Chembridge

• Log P: 3.09
• LOG S: -4.55
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0