1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-(morpholin-4-yl)butan-1-one

• ChemBase编号: 863838
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCCN3CCOCC3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCCN1CCOCC1
• InChI: InChI=1S/C18H28N2O3S/c1-14-5-12-24-18(14)15-4-7-20(13-16(15)21)17(22)3-2-6-19-8-10-23-11-9-19/h5,12,15-16,21H,2-4,6-11,13H2,1H3/t15-,16-/m1/s1
• InChIKey: BDHQCFDTXPUJAW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-(4-morpholin-4-ylbutanoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.362312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38196155
• LogD (pH = 7.4): 1.1053339
• Log P: 1.3162779
• 摩尔折射率: 96.2736 cm^3
• 极化性: 37.288635 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5