1-{1-[(5-methylthiophen-2-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 509084
• 分子式: C19H23NOS
• 平均质量: 313.45702
• 单一同位素质量: 313.15003536
• SMILES: C1(CCN(Cc2sc(cc2)C)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C19H23NOS/c1-15-8-9-18(22-15)14-20-12-10-19(11-13-20,16(2)21)17-6-4-3-5-7-17/h3-9H,10-14H2,1-2H3
• InChIKey: KJLPCIMSCHPXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-methylthiophen-2-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(5-methylthiophen-2-yl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(5-methyl-2-thienyl)methyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.5262403
• LogD (pH = 7.4): 3.2253408
• Log P: 4.5659394
• 摩尔折射率: 93.0759 cm^3
• 极化性: 35.94164 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.585114
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 3.35
• LOG S: -3.34
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2