3-[(3R,4S)-1-[3-(hydroxymethyl)quinolin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 649115
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)nc2c(cc1CO)cccc2
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nc2ccccc2cc1CO
• InChI: InChI=1S/C23H34N4O2/c1-25-10-12-26(13-11-25)22-8-9-27(16-19(22)6-4-14-28)23-20(17-29)15-18-5-2-3-7-21(18)24-23/h2-3,5,7,15,19,22,28-29H,4,6,8-14,16-17H2,1H3/t19-,22+/m1/s1
• InChIKey: NUHTYZQFTLBXCR-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[3-(hydroxymethyl)quinolin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[3-(hydroxymethyl)quinolin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[3-(hydroxymethyl)quinolin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.647301
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4714003
• LogD (pH = 7.4): 0.32050604
• Log P: 1.8717601
• 摩尔折射率: 118.5856 cm^3
• 极化性: 46.70828 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.92
• LOG S: -0.31
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 6