3-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 341755
• 分子式: C21H30N2O4S
• 平均质量: 406.5389
• 单一同位素质量: 406.19262845
• SMILES: c1(scc(c1)CC(=O)N1CCC(CC1)CCC(=O)NCC1OCCC1)C(=O)C
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H30N2O4S/c1-15(24)19-11-17(14-28-19)12-21(26)23-8-6-16(7-9-23)4-5-20(25)22-13-18-3-2-10-27-18/h11,14,16,18H,2-10,12-13H2,1H3,(H,22,25)
• InChIKey: AOMULEOICGVRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(5-acetyl-3-thienyl)acetyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.85305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2635356
• LogD (pH = 7.4): 1.2635357
• Log P: 1.2635357
• 摩尔折射率: 108.8055 cm^3
• 极化性: 42.053387 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.06
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8