(3R,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 442114
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(oc(c(c1)C)C)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C17H29N3O2/c1-13-10-15(22-14(13)2)11-19-5-4-16(17(21)12-19)20-8-6-18(3)7-9-20/h10,16-17,21H,4-9,11-12H2,1-3H3/t16-,17-/m1/s1
• InChIKey: HDWPJNGYJRPNCQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(4,5-dimethyl-2-furyl)methyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2231245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.097998
• LogD (pH = 7.4): -0.7523126
• Log P: 0.87150294
• 摩尔折射率: 89.7808 cm^3
• 极化性: 34.7157 Å^3
• 极化表面积: 43.09 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -0.09
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 3