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

• ChemBase编号: 559133
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(=O)c2ncc(nc2)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)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C19H31N5O2/c1-15-9-21-18(10-20-15)19(26)24-12-16(8-17(13-24)14-25)11-23-5-3-4-22(2)6-7-23/h9-10,16-17,25H,3-8,11-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: JEUJJXUXMJNSPX-SJORKVTESA-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-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methylpyrazin-2-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.904004
• LogD (pH = 7.4): -3.3650725
• Log P: -1.2409923
• 摩尔折射率: 102.2228 cm^3
• 极化性: 39.305386 Å^3
• 极化表面积: 72.8 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: 1
• Log P: -1.19
• LOG S: -3.17
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4