[(3S,5S)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 403908
• 分子式: C21H39N5O
• 平均质量: 377.56726
• 单一同位素质量: 377.31546089
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H39N5O/c1-5-26-18(3)21(17(2)22-26)15-25-13-19(11-20(14-25)16-27)12-24-8-6-7-23(4)9-10-24/h19-20,27H,5-16H2,1-4H3/t19-,20+/m1/s1
• InChIKey: RZMLGUGRCSXKQH-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5S)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5S*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.7971344
• LogD (pH = 7.4): -2.916773
• Log P: 0.43613595
• 摩尔折射率: 125.3812 cm^3
• 极化性: 43.78612 Å^3
• 极化表面积: 47.77 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: 0.63
• LOG S: -2.31
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6