4-(4-methylphenoxy)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 735299
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)C1(CCNCC1)Oc1ccc(cc1)C)Cc1cscc1
• InChI: InChI=1S/C20H26N2O2S/c1-15-3-5-18(6-4-15)24-20(8-10-21-11-9-20)19(23)22-16(2)13-17-7-12-25-14-17/h3-7,12,14,16,21H,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: JJWCDHDMQWQARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-methylphenoxy)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: 4-(4-methylphenoxy)-N-[1-methyl-2-(3-thienyl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.075483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.11860937
• LogD (pH = 7.4): 1.1293726
• Log P: 3.3057694
• 摩尔折射率: 101.4543 cm^3
• 极化性: 39.589596 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 2.88
• LOG S: -4.28
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6