1-(4-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 684432
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: c1(C(=O)N2CC(CCc3cc(OC)ccc3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C21H25NO3S/c1-15(23)20-12-18(14-26-20)21(24)22-10-4-6-17(13-22)9-8-16-5-3-7-19(11-16)25-2/h3,5,7,11-12,14,17H,4,6,8-10,13H2,1-2H3
• InChIKey: XHCXHTWFYMWKLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.763552
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.822376
• LogD (pH = 7.4): 3.822376
• Log P: 3.822376
• 摩尔折射率: 104.5963 cm^3
• 极化性: 39.778435 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.78
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5