[(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 388673
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO)Cc1nc(ccc1)C
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C20H34N4O/c1-17-5-3-6-20(21-17)15-24-13-18(11-19(14-24)16-25)12-23-8-4-7-22(2)9-10-23/h3,5-6,18-19,25H,4,7-16H2,1-2H3/t18-,19+/m1/s1
• InChIKey: QLDCEHRVQUXRPZ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.148631
• LogD (pH = 7.4): -2.3365693
• Log P: 0.31570607
• 摩尔折射率: 103.9004 cm^3
• 极化性: 40.72829 Å^3
• 极化表面积: 42.84 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: 1
• Log P: 0.2
• LOG S: -0.07
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5