N-[3-(cyclohexyloxy)-2-hydroxypropyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 527021
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: C(=O)(NCC(COC1CCCCC1)O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: OC(CNC(=O)C1CCN(CC1)Cc1ccco1)COC1CCCCC1
• InChI: InChI=1S/C20H32N2O4/c23-17(15-26-18-5-2-1-3-6-18)13-21-20(24)16-8-10-22(11-9-16)14-19-7-4-12-25-19/h4,7,12,16-18,23H,1-3,5-6,8-11,13-15H2,(H,21,24)
• InChIKey: NBXYNSPMQJLKRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.06781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1446878
• LogD (pH = 7.4): 0.6261697
• Log P: 1.5866934
• 摩尔折射率: 100.1126 cm^3
• 极化性: 39.25989 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.56
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8