(3S,4R)-1-(cyclopent-3-en-1-yl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 854863
• 分子式: C15H21NOS
• 平均质量: 263.39834
• 单一同位素质量: 263.1343853
• SMILES: c1([C@H]2[C@@H](CN(CC2)C2CC=CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C1CC=CC1
• InChI: InChI=1S/C15H21NOS/c1-11-7-9-18-15(11)13-6-8-16(10-14(13)17)12-4-2-3-5-12/h2-3,7,9,12-14,17H,4-6,8,10H2,1H3/t13-,14-/m1/s1
• InChIKey: PXTSDSCFLBDLJD-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(cyclopent-3-en-1-yl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(cyclopent-3-en-1-yl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-cyclopent-3-en-1-yl-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.35196
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.30658785
• LogD (pH = 7.4): 1.296635
• Log P: 2.8834918
• 摩尔折射率: 77.5743 cm^3
• 极化性: 29.515612 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.33
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2