N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 354210
• 分子式: C20H32N4O2S2
• 平均质量: 424.62368
• 单一同位素质量: 424.19666828
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C20H32N4O2S2/c1-3-23-10-4-5-16(23)13-21-18(25)7-6-15-8-11-24(12-9-15)19(26)17-14-28-20(22-17)27-2/h14-16H,3-13H2,1-2H3,(H,21,25)
• InChIKey: YGBPCOLSUVAMRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.535432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5212445
• LogD (pH = 7.4): 1.1386806
• Log P: 2.5923798
• 摩尔折射率: 116.2542 cm^3
• 极化性: 44.79556 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.13
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6