1-cyclohexyl-N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)piperidine-3-carboxamide

• ChemBase编号: 327119
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(C1CN(C2CCCCC2)CCC1)N(Cc1occc1)CCO
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C1CCCCC1)Cc1ccco1
• InChI: InChI=1S/C19H30N2O3/c22-12-11-21(15-18-9-5-13-24-18)19(23)16-6-4-10-20(14-16)17-7-2-1-3-8-17/h5,9,13,16-17,22H,1-4,6-8,10-12,14-15H2
• InChIKey: QTSDGSYFSLGQBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.57344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5207182
• LogD (pH = 7.4): -0.7608828
• Log P: 1.9534854
• 摩尔折射率: 94.1416 cm^3
• 极化性: 36.71398 Å^3
• 极化表面积: 56.92 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: 2.95
• LOG S: -4.16
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6