3-[(3R,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 638227
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: n1c(csc1CC)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: CCc1scc(n1)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C18H29N3O3S/c1-2-17-19-15(13-25-17)12-20-6-5-16(21-7-9-24-10-8-21)14(11-20)3-4-18(22)23/h13-14,16H,2-12H2,1H3,(H,22,23)/t14-,16+/m1/s1
• InChIKey: CJZUNXBRDYHXQQ-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1051397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.862312
• LogD (pH = 7.4): -1.4237334
• Log P: -1.4156649
• 摩尔折射率: 98.1639 cm^3
• 极化性: 38.47572 Å^3
• 极化表面积: 65.9 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: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.72
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7