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

• ChemBase编号: 566110
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)C(CCc2sccc2)CCCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C20H30N2O3S/c1-25-15-19(23)21-12-9-16(10-13-21)20(24)22-11-3-2-5-17(22)7-8-18-6-4-14-26-18/h4,6,14,16-17H,2-3,5,7-13,15H2,1H3
• InChIKey: YFPZSKLSNGSTLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2371776
• LogD (pH = 7.4): 2.23718
• Log P: 2.23718
• 摩尔折射率: 103.5349 cm^3
• 极化性: 40.11815 Å^3
• 极化表面积: 49.85 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: 2.76
• LOG S: -4.32
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6