1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidin-3-ol

• ChemBase编号: 702295
• 分子式: C14H21NOS
• 平均质量: 251.38764
• 单一同位素质量: 251.1343853
• SMILES: c1(c2c(sc1)CCCC2)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1csc2c1CCCC2
• InChI: InChI=1S/C14H21NOS/c16-12-4-3-7-15(9-12)8-11-10-17-14-6-2-1-5-13(11)14/h10,12,16H,1-9H2
• InChIKey: IRVOTVCAPIBEHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidin-3-ol
• 别名: 1-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885859
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.036407087
• LogD (pH = 7.4): 1.6365128
• Log P: 3.0552406
• 摩尔折射率: 72.6303 cm^3
• 极化性: 27.911755 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: 3.13
• LOG S: -2.51
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2