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

• ChemBase编号: 473512
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H33N5O/c1-24-7-4-8-25(10-9-24)12-17-11-18(16-27)14-26(13-17)15-21-22-19-5-2-3-6-20(19)23-21/h2-3,5-6,17-18,27H,4,7-16H2,1H3,(H,22,23)/t17-,18+/m1/s1
• InChIKey: ZMDYYYKWEASIGR-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.488055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4591765
• LogD (pH = 7.4): -1.8319952
• Log P: 0.55027294
• 摩尔折射率: 110.2255 cm^3
• 极化性: 44.199337 Å^3
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -1.45
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 5