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

• ChemBase编号: 482805
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: N1(C(=O)CCCc2c[nH]nc2)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)CCCc1cn[nH]c1
• InChI: InChI=1S/C20H35N5O2/c1-23-6-3-7-24(9-8-23)13-18-10-19(16-26)15-25(14-18)20(27)5-2-4-17-11-21-22-12-17/h11-12,18-19,26H,2-10,13-16H2,1H3,(H,21,22)/t18-,19+/m1/s1
• InChIKey: BLNFTBMTPZXSCB-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]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: {(3S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.285876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8368888
• LogD (pH = 7.4): -2.3315823
• Log P: -0.14938119
• 摩尔折射率: 109.2579 cm^3
• 极化性: 41.867744 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.5
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 7