2-(2H-1,2,3-benzotriazol-2-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 844432
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C20H29N5O3/c26-11-3-4-16-14-24(8-7-19(16)23-9-12-28-13-10-23)20(27)15-25-21-17-5-1-2-6-18(17)22-25/h1-2,5-6,16,19,26H,3-4,7-15H2/t16-,19+/m1/s1
• InChIKey: BQVPQYWASORIEY-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 3-[(3R*,4S*)-1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8214469
• LogD (pH = 7.4): -0.120585136
• Log P: 0.34506392
• 摩尔折射率: 117.3691 cm^3
• 极化性: 42.139507 Å^3
• 极化表面积: 83.72 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: 0.98
• LOG S: -2.86
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6