5-acetyl-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 510272
• 分子式: C23H34N2O3S
• 平均质量: 418.59266
• 单一同位素质量: 418.22901396
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)C2CCCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34N2O3S/c1-17(26)22-13-19(16-29-22)23(27)25(15-21-7-4-12-28-21)14-18-8-10-24(11-9-18)20-5-2-3-6-20/h13,16,18,20-21H,2-12,14-15H2,1H3
• InChIKey: SJXCSQZUJYCAQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-3-carboxamide
• 别名: 5-acetyl-N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.763475
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45209822
• LogD (pH = 7.4): 0.501886
• Log P: 3.002465
• 摩尔折射率: 117.1595 cm^3
• 极化性: 45.08566 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.55
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7