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

• ChemBase编号: 599958
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H27N5O3/c25-9-1-2-15-13-24(6-5-18(15)23-7-10-27-11-8-23)19(26)14-3-4-16-17(12-14)21-22-20-16/h3-4,12,15,18,25H,1-2,5-11,13H2,(H,20,21,22)/t15-,18+/m1/s1
• InChIKey: FCZVAOXKIBQPFP-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 8.312513
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7907575
• LogD (pH = 7.4): -0.16177845
• Log P: -0.021773782
• 摩尔折射率: 103.0026 cm^3
• 极化性: 40.091995 Å^3
• 极化表面积: 94.58 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: 6
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.8
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 5