4-(1H-imidazol-1-ylmethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-ol

• ChemBase编号: 322612
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C18H23N3O2S/c22-17(16-11-14-3-1-2-4-15(14)24-16)21-8-5-18(23,6-9-21)12-20-10-7-19-13-20/h7,10-11,13,23H,1-6,8-9,12H2
• InChIKey: PXSLWBJEBCJBTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3873001
• LogD (pH = 7.4): 1.8517911
• Log P: 1.9175684
• 摩尔折射率: 94.7944 cm^3
• 极化性: 35.606976 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3