(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 325267
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)C1CCN(C(=O)c2ncccc2)CC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C20H31N5O2/c1-22-10-12-23(13-11-22)18-14-25(15-19(18)26)16-5-8-24(9-6-16)20(27)17-4-2-3-7-21-17/h2-4,7,16,18-19,26H,5-6,8-15H2,1H3/t18-,19-/m0/s1
• InChIKey: TXCLLJCXIPUEAR-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-[1-(pyridin-2-ylcarbonyl)piperidin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184984
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.5865636
• LogD (pH = 7.4): -2.4267066
• Log P: -0.41010645
• 摩尔折射率: 105.5849 cm^3
• 极化性: 41.065838 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.13
• LOG S: -1.41
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3