N-(2-methoxyethyl)-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 429712
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2sccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H31N3O2S/c1-24-12-8-20-19(23)16-4-2-9-22(14-16)17-6-10-21(11-7-17)15-18-5-3-13-25-18/h3,5,13,16-17H,2,4,6-12,14-15H2,1H3,(H,20,23)
• InChIKey: INFKZZONQXLOEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.814197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6147473
• LogD (pH = 7.4): -1.3703191
• Log P: 1.4531062
• 摩尔折射率: 102.932 cm^3
• 极化性: 40.100033 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.1
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7