3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 501445
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: C(=O)(CCN1CC(CC=C(C)C)(CO)CCC1)NCc1sccc1
• Canonical SMILES: OCC1(CCCN(C1)CCC(=O)NCc1cccs1)CC=C(C)C
• InChI: InChI=1S/C19H30N2O2S/c1-16(2)6-9-19(15-22)8-4-10-21(14-19)11-7-18(23)20-13-17-5-3-12-24-17/h3,5-6,12,22H,4,7-11,13-15H2,1-2H3,(H,20,23)
• InChIKey: PRCZHKILWAKIIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.920816
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.79675525
• LogD (pH = 7.4): 0.70048225
• Log P: 2.4869678
• 摩尔折射率: 100.9815 cm^3
• 极化性: 38.983902 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.25
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8