[(3S,5R)-5-(morpholin-4-ylmethyl)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 690953
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C20H28N4O4/c25-15-17-10-16(11-22-6-8-27-9-7-22)12-23(13-17)20(26)19-3-2-18(28-19)14-24-5-1-4-21-24/h1-5,16-17,25H,6-15H2/t16-,17+/m1/s1
• InChIKey: QHCPZLKHHLFJDG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-(morpholin-4-ylmethyl)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-(morpholin-4-ylmethyl)-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-(morpholin-4-ylmethyl)-1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9982512
• LogD (pH = 7.4): -0.52051824
• Log P: -0.31586674
• 摩尔折射率: 116.2605 cm^3
• 极化性: 39.890247 Å^3
• 极化表面积: 83.97 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: 6
• 质子供体: 1
• Log P: -1.07
• LOG S: -3.1
• 极化表面积: 83.97 Å^2
• 可自由旋转的化学键: 6