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

• ChemBase编号: 560594
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: N1(c2nc(cnc2C)C)C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H33N5O/c1-15-10-20-16(2)19(21-15)24-12-17(9-18(13-24)14-25)11-23-6-4-5-22(3)7-8-23/h10,17-18,25H,4-9,11-14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: ADQXOMLCBJPWBY-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430138
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.779175
• LogD (pH = 7.4): -2.2720993
• Log P: -0.09096345
• 摩尔折射率: 103.0566 cm^3
• 极化性: 39.360283 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4