1-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 485500
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: N1(C(=O)CCn2nccc2C)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)CCn1nccc1C
• InChI: InChI=1S/C20H35N5O2/c1-17-4-6-21-25(17)9-5-20(27)24-14-18(12-19(15-24)16-26)13-23-8-3-7-22(2)10-11-23/h4,6,18-19,26H,3,5,7-16H2,1-2H3/t18-,19+/m1/s1
• InChIKey: BRYKSNCFLPIIOT-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: {(3S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3257813
• LogD (pH = 7.4): -2.8202376
• Log P: -0.6380334
• 摩尔折射率: 119.898 cm^3
• 极化性: 41.790638 Å^3
• 极化表面积: 64.84 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.55
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6