3-phenyl-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propan-1-ol

• ChemBase编号: 661839
• 分子式: C19H25NOS
• 平均质量: 315.4729
• 单一同位素质量: 315.16568543
• SMILES: c1(cscc1)CN1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)Cc1cscc1)CCc1ccccc1
• InChI: InChI=1S/C19H25NOS/c21-19(7-6-16-4-2-1-3-5-16)18-8-11-20(12-9-18)14-17-10-13-22-15-17/h1-5,10,13,15,18-19,21H,6-9,11-12,14H2
• InChIKey: JDWANCVGTUEVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propan-1-ol
• IUPAC传统名: 3-phenyl-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propan-1-ol
• 别名: 3-phenyl-1-[1-(3-thienylmethyl)-4-piperidinyl]-1-propanol

理论计算性质

JChem

• Acid pKa: 14.9352665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0643994
• LogD (pH = 7.4): 2.8033912
• Log P: 3.991215
• 摩尔折射率: 93.8876 cm^3
• 极化性: 36.49482 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.63
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6