3-[(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 661626
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H31N3O3/c1-14-17(15(2)24-19-14)13-20-6-5-18(16(12-20)4-3-9-22)21-7-10-23-11-8-21/h16,18,22H,3-13H2,1-2H3/t16-,18+/m1/s1
• InChIKey: DLGFZHNTZQTDBL-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-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): -3.7257245
• LogD (pH = 7.4): -1.2896019
• Log P: 0.35020742
• 摩尔折射率: 95.8566 cm^3
• 极化性: 36.690918 Å^3
• 极化表面积: 61.97 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: 0.03
• LOG S: -0.68
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 6