[(3R,5R)-5-(morpholin-4-ylmethyl)-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 454810
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@H](C2)CO)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1C[C@H](C[C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C17H28N4O3S/c1-2-3-15-16(25-19-18-15)17(23)21-10-13(8-14(11-21)12-22)9-20-4-6-24-7-5-20/h13-14,22H,2-12H2,1H3/t13-,14-/m1/s1
• InChIKey: PTWJJBCUJPRUNM-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-(morpholin-4-ylmethyl)-1-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0910132
• LogD (pH = 7.4): 0.36042732
• Log P: 0.54920405
• 摩尔折射率: 98.3776 cm^3
• 极化性: 37.270466 Å^3
• 极化表面积: 78.79 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: 1
• Log P: -0.51
• LOG S: -3.19
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6