3-[(3R,4S)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 553286
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C21H29N3O3S/c1-15-22-18-13-16(4-5-20(18)28-15)21(26)24-7-6-19(17(14-24)3-2-10-25)23-8-11-27-12-9-23/h4-5,13,17,19,25H,2-3,6-12,14H2,1H3/t17-,19+/m1/s1
• InChIKey: WLEPJDGNVSYMHG-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85908484
• LogD (pH = 7.4): 0.8314926
• Log P: 1.2746168
• 摩尔折射率: 110.5139 cm^3
• 极化性: 43.697544 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.55
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5