3-[(3R,4S)-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 679073
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: n1c(scc1CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)NC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1csc(n1)NC
• InChI: InChI=1S/C17H30N4O2S/c1-18-17-19-15(13-24-17)12-20-5-4-16(14(11-20)3-2-8-22)21-6-9-23-10-7-21/h13-14,16,22H,2-12H2,1H3,(H,18,19)/t14-,16+/m1/s1
• InChIKey: UYUKPGWZUBMYJE-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4-morpholin-4-ylpiperidin-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.432808
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7470398
• LogD (pH = 7.4): -0.49110588
• Log P: 0.55202335
• 摩尔折射率: 99.0267 cm^3
• 极化性: 37.938526 Å^3
• 极化表面积: 60.86 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: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -0.44
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 7