N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 365234
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1sccc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C19H29N3O3S/c1-25-12-8-20-18(23)15-4-2-9-22(14-15)16-6-10-21(11-7-16)19(24)17-5-3-13-26-17/h3,5,13,15-16H,2,4,6-12,14H2,1H3,(H,20,23)
• InChIKey: ABZLLGHTKYYFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-(2-thienylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.561118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5588443
• LogD (pH = 7.4): -1.2266867
• Log P: 0.8097018
• 摩尔折射率: 103.2611 cm^3
• 极化性: 39.617897 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6