N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 409141
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: N1(CCC(C(=O)NCC(c2sccc2)N(C)C)CC1)C1CCOCC1
• Canonical SMILES: CN(C(c1cccs1)CNC(=O)C1CCN(CC1)C1CCOCC1)C
• InChI: InChI=1S/C19H31N3O2S/c1-21(2)17(18-4-3-13-25-18)14-20-19(23)15-5-9-22(10-6-15)16-7-11-24-12-8-16/h3-4,13,15-17H,5-12,14H2,1-2H3,(H,20,23)
• InChIKey: HKGRXZQDIUJSFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-thienyl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.784453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5333114
• LogD (pH = 7.4): -1.6303457
• Log P: 1.3569658
• 摩尔折射率: 102.7562 cm^3
• 极化性: 40.099915 Å^3
• 极化表面积: 44.81 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: 3.21
• LOG S: -4.61
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6