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

• ChemBase编号: 576954
• 分子式: C22H33N3OS
• 平均质量: 387.58192
• 单一同位素质量: 387.23443369
• SMILES: c1(sc2c(c1)cccc2)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H33N3OS/c1-23-10-12-25(13-11-23)21-8-9-24(16-19(21)6-4-14-26)17-20-15-18-5-2-3-7-22(18)27-20/h2-3,5,7,15,19,21,26H,4,6,8-14,16-17H2,1H3/t19-,21+/m1/s1
• InChIKey: OJKFKRFUHZYLDF-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1048777
• LogD (pH = 7.4): -0.32204914
• Log P: 2.7288148
• 摩尔折射率: 114.7732 cm^3
• 极化性: 46.05192 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.69
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6