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

• ChemBase编号: 491592
• 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(Cc2cscc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C19H31N3O2S/c1-24-11-7-20-19(23)17-3-2-8-22(14-17)18-4-9-21(10-5-18)13-16-6-12-25-15-16/h6,12,15,17-18H,2-5,7-11,13-14H2,1H3,(H,20,23)
• InChIKey: AKLIVWJHGOPUHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.857468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.532754
• LogD (pH = 7.4): -1.4572227
• Log P: 1.3206667
• 摩尔折射率: 103.1479 cm^3
• 极化性: 40.09741 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