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

• ChemBase编号: 681593
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: c1(scc(c1)CN1CCC(CCC(=O)NCC2OCCC2)CC1)C(=O)C
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H30N2O3S/c1-15(23)19-11-17(14-26-19)13-22-8-6-16(7-9-22)4-5-20(24)21-12-18-3-2-10-25-18/h11,14,16,18H,2-10,12-13H2,1H3,(H,21,24)
• InChIKey: GSAMCJWHANLSNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.831485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1893419
• LogD (pH = 7.4): 1.4952691
• Log P: 1.9267747
• 摩尔折射率: 104.425 cm^3
• 极化性: 40.494225 Å^3
• 极化表面积: 58.64 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: 1.98
• LOG S: -3.25
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8