N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanamide

• ChemBase编号: 582910
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: c1(sc(nn1)CC)NC(=O)C(N1CCC(CC1)(CN1CCCC1)O)C
• Canonical SMILES: CCc1nnc(s1)NC(=O)C(N1CCC(CC1)(O)CN1CCCC1)C
• InChI: InChI=1S/C17H29N5O2S/c1-3-14-19-20-16(25-14)18-15(23)13(2)22-10-6-17(24,7-11-22)12-21-8-4-5-9-21/h13,24H,3-12H2,1-2H3,(H,18,20,23)
• InChIKey: NRQTVWCIHRFCJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanamide
• 别名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.467903
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2448356
• LogD (pH = 7.4): -1.9548202
• Log P: 0.13826734
• 摩尔折射率: 101.89 cm^3
• 极化性: 38.25047 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.84
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6