3-[(3R,4S)-1-(5-methyl-1,3-benzoxazol-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 766574
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(nc2c(o1)ccc(c2)C)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C21H32N4O2/c1-16-5-6-20-18(14-16)22-21(27-20)25-8-7-19(17(15-25)4-3-13-26)24-11-9-23(2)10-12-24/h5-6,14,17,19,26H,3-4,7-13,15H2,1-2H3/t17-,19+/m1/s1
• InChIKey: UBQOORBSESYAEO-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(5-methyl-1,3-benzoxazol-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-methyl-1,3-benzoxazol-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(5-methyl-1,3-benzoxazol-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-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): -0.5911811
• LogD (pH = 7.4): 1.1170427
• Log P: 2.4312887
• 摩尔折射率: 108.7145 cm^3
• 极化性: 42.88259 Å^3
• 极化表面积: 55.98 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: 1.77
• LOG S: -2.42
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 5