[(3R,5R)-5-(morpholin-4-ylmethyl)-1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-3-yl]methanol

• ChemBase编号: 719230
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(c2nnc(cc2)C(C)C)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)c1ccc(nn1)C(C)C
• InChI: InChI=1S/C18H30N4O2/c1-14(2)17-3-4-18(20-19-17)22-11-15(9-16(12-22)13-23)10-21-5-7-24-8-6-21/h3-4,14-16,23H,5-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: KTZMLVOSJBXOTG-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(6-isopropylpyridazin-3-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-(6-isopropyl-3-pyridazinyl)-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430138
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.66380876
• LogD (pH = 7.4): 0.88553
• Log P: 1.1335112
• 摩尔折射率: 97.8457 cm^3
• 极化性: 36.771233 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -0.65
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5