(3R,4S)-4-(4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 671739
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C1(c2ncc(cc2)C)(CN2CCN([C@@H]3[C@@H](O)COC3)CCC2)CCNCC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C21H34N4O2/c1-17-3-4-20(23-13-17)21(5-7-22-8-6-21)16-24-9-2-10-25(12-11-24)18-14-27-15-19(18)26/h3-4,13,18-19,22,26H,2,5-12,14-16H2,1H3/t18-,19-/m0/s1
• InChIKey: ANAUSLJFSOOOKZ-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7444315
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.986843
• LogD (pH = 7.4): -3.6905081
• Log P: 0.6059435
• 摩尔折射率: 107.5906 cm^3
• 极化性: 42.444435 Å^3
• 极化表面积: 60.86 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: 2
• Log P: -0.07
• LOG S: -0.87
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 4