1-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 497714
• 分子式: C19H30ClN3O2S
• 平均质量: 399.9784
• 单一同位素质量: 399.1747259
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2sc(cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C19H30ClN3O2S/c1-25-12-8-21-19(24)15-3-2-9-23(13-15)16-6-10-22(11-7-16)14-17-4-5-18(20)26-17/h4-5,15-16H,2-3,6-14H2,1H3,(H,21,24)
• InChIKey: ZWXNLLXSRQFKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[(5-chloro-2-thienyl)methyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.806211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9427782
• LogD (pH = 7.4): -0.41269004
• Log P: 2.2231467
• 摩尔折射率: 106.8967 cm^3
• 极化性: 42.044003 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: 2.09
• LOG S: -3.9
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7