[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 425236
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2csc3c2cccc3)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1csc2c1cccc2
• InChI: InChI=1S/C19H23N3OS/c1-21-11-8-20-19(21)18(23)14-6-9-22(10-7-14)12-15-13-24-17-5-3-2-4-16(15)17/h2-5,8,11,13-14,18,23H,6-7,9-10,12H2,1H3
• InChIKey: YRLKUDLYXVNJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: [1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl](1-methylimidazol-2-yl)methanol
• 别名: [1-(1-benzothien-3-ylmethyl)-4-piperidinyl](1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7562193
• LogD (pH = 7.4): 1.1186128
• Log P: 2.6841297
• 摩尔折射率: 98.0195 cm^3
• 极化性: 38.972496 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.5
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4