[(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 628815
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(C(=O)c2nocc2)C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1ccon1
• InChI: InChI=1S/C17H28N4O3/c1-19-4-2-5-20(7-6-19)10-14-9-15(13-22)12-21(11-14)17(23)16-3-8-24-18-16/h3,8,14-15,22H,2,4-7,9-13H2,1H3/t14-,15+/m1/s1
• InChIKey: MLFKDPQKXHJDOP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-(3-isoxazolylcarbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2230544
• LogD (pH = 7.4): -2.6698208
• Log P: -0.57247216
• 摩尔折射率: 93.3871 cm^3
• 极化性: 35.342823 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.22
• LOG S: -1.07
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4