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

• ChemBase编号: 391794
• 分子式: C14H21NOS
• 平均质量: 251.38764
• 单一同位素质量: 251.1343853
• SMILES: c1(c2c(sc1)CCCC2)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1csc2c1CCCC2
• InChI: InChI=1S/C14H21NOS/c16-12-5-7-15(8-6-12)9-11-10-17-14-4-2-1-3-13(11)14/h10,12,16H,1-9H2
• InChIKey: VNDPUHDVANVPOW-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-4-ol
• IUPAC传统名: 1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidin-4-ol
• 别名: 1-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179255
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.43473145
• LogD (pH = 7.4): 1.2675221
• Log P: 2.5978377
• 摩尔折射率: 72.8511 cm^3
• 极化性: 27.911757 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: 2.3
• LOG S: -2.5
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2