3-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 398237
• 分子式: C21H34N4O2S
• 平均质量: 406.58526
• 单一同位素质量: 406.24024735
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)c(nc(s1)C)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C21H34N4O2S/c1-4-24-11-5-6-18(24)14-22-19(26)8-7-17-9-12-25(13-10-17)21(27)20-15(2)23-16(3)28-20/h17-18H,4-14H2,1-3H3,(H,22,26)
• InChIKey: LHUKTCVGAAHQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.6027355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8327773
• LogD (pH = 7.4): -0.17276368
• Log P: 1.2809366
• 摩尔折射率: 113.2103 cm^3
• 极化性: 43.39473 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 2.05
• LOG S: -3.83
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6