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

• ChemBase编号: 656844
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)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)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H30N6O2/c1-24-5-2-6-25(8-7-24)11-15-9-16(14-27)13-26(12-15)20(28)17-3-4-18-19(10-17)22-23-21-18/h3-4,10,15-16,27H,2,5-9,11-14H2,1H3,(H,21,22,23)/t15-,16+/m1/s1
• InChIKey: CRTINRLWWAZQER-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.186842
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6529028
• LogD (pH = 7.4): -2.1299646
• Log P: -1.3885705
• 摩尔折射率: 110.3172 cm^3
• 极化性: 42.759167 Å^3
• 极化表面积: 88.59 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: 2
• Log P: -0.52
• LOG S: -3.26
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 4