1-(furan-2-ylmethyl)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 596274
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCN(C1)Cc1ccco1)Cc1cccs1
• InChI: InChI=1S/C19H26N2O3S/c1-23-11-9-21(15-18-7-4-12-25-18)19(22)16-5-2-8-20(13-16)14-17-6-3-10-24-17/h3-4,6-7,10,12,16H,2,5,8-9,11,13-15H2,1H3
• InChIKey: FIKDTSOJNNIHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-(2-methoxyethyl)-N-(2-thienylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45353448
• LogD (pH = 7.4): 1.2949418
• Log P: 2.4346957
• 摩尔折射率: 99.3811 cm^3
• 极化性: 38.4051 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.53
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8