N-(2-hydroxyethyl)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 756335
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C1CCOCC1)Cc1cccs1
• InChI: InChI=1S/C18H28N2O3S/c21-9-8-20(14-17-4-2-12-24-17)18(22)15-3-1-7-19(13-15)16-5-10-23-11-6-16/h2,4,12,15-16,21H,1,3,5-11,13-14H2
• InChIKey: YEMWBMHYPWJMCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-1-(tetrahydro-2H-pyran-4-yl)-N-(2-thienylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4740117
• LogD (pH = 7.4): -1.4333621
• Log P: 0.96803564
• 摩尔折射率: 96.1019 cm^3
• 极化性: 37.370266 Å^3
• 极化表面积: 53.01 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: 3.02
• LOG S: -4.35
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6