(3S,4R)-1-(1H-indol-4-ylmethyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 381822
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: c1([C@H]2[C@@H](CN(Cc3c4c([nH]cc4)ccc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C19H22N2OS/c1-13-7-10-23-19(13)16-6-9-21(12-18(16)22)11-14-3-2-4-17-15(14)5-8-20-17/h2-5,7-8,10,16,18,20,22H,6,9,11-12H2,1H3/t16-,18-/m1/s1
• InChIKey: DMNQWZDVXQMDND-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3474865
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.46212748
• LogD (pH = 7.4): 2.0015702
• Log P: 3.7139466
• 摩尔折射率: 95.7436 cm^3
• 极化性: 37.937336 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.56
• LOG S: -3.61
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3