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

• ChemBase编号: 779018
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: N1(Cc2c(nccc2)N)C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)Cc1cccnc1N
• InChI: InChI=1S/C19H33N5O/c1-22-6-3-7-23(9-8-22)11-16-10-17(15-25)13-24(12-16)14-18-4-2-5-21-19(18)20/h2,4-5,16-17,25H,3,6-15H2,1H3,(H2,20,21)/t16-,17+/m1/s1
• InChIKey: AFWHFASNWJXNGV-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.1043196
• LogD (pH = 7.4): -3.1654367
• Log P: -0.1316044
• 摩尔折射率: 104.845 cm^3
• 极化性: 40.09406 Å^3
• 极化表面积: 68.86 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: -0.37
• LOG S: -0.67
• 极化表面积: 68.86 Å^2
• 可自由旋转的化学键: 5