N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 754783
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: C(=O)(c1cscc1)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C20H31N3O2S/c1-2-22-10-3-4-18(22)14-21-19(24)6-5-16-7-11-23(12-8-16)20(25)17-9-13-26-15-17/h9,13,15-16,18H,2-8,10-12,14H2,1H3,(H,21,24)
• InChIKey: QSPGBWUCQXVOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(3-thienylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.625426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0979129
• LogD (pH = 7.4): 0.5620123
• Log P: 2.0157115
• 摩尔折射率: 106.2914 cm^3
• 极化性: 40.73429 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6