(3R,4R)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 549650
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3oc(cc3)CO)CC2)O)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H28N4O3/c25-15-17-5-4-16(27-17)13-22-8-6-18(19(26)14-22)23-9-11-24(12-10-23)20-3-1-2-7-21-20/h1-5,7,18-19,25-26H,6,8-15H2/t18-,19-/m1/s1
• InChIKey: RVQLDQKELCJDLN-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.605983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8412008
• LogD (pH = 7.4): -0.39769572
• Log P: 0.57907695
• 摩尔折射率: 104.9384 cm^3
• 极化性: 40.120373 Å^3
• 极化表面积: 76.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.1
• LOG S: -1.88
• 极化表面积: 76.21 Å^2
• 可自由旋转的化学键: 5