N-cyclopentyl-2-{[(1-hydroxycyclohexyl)methyl]amino}propanamide

• ChemBase编号: 506625
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: C(=O)(NC1CCCC1)C(NCC1(O)CCCCC1)C
• Canonical SMILES: O=C(C(NCC1(O)CCCCC1)C)NC1CCCC1
• InChI: InChI=1S/C15H28N2O2/c1-12(14(18)17-13-7-3-4-8-13)16-11-15(19)9-5-2-6-10-15/h12-13,16,19H,2-11H2,1H3,(H,17,18)
• InChIKey: PDLKFNXGGAGPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{[(1-hydroxycyclohexyl)methyl]amino}propanamide
• IUPAC传统名: N-cyclopentyl-2-{[(1-hydroxycyclohexyl)methyl]amino}propanamide
• 别名: N-cyclopentyl-2-{[(1-hydroxycyclohexyl)methyl]amino}propanamide

理论计算性质

Provided by Chembridge

• LOG S: -2.92
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3
• Log P: 2.07

JChem

• 摩尔折射率: 75.6001 cm^3
• 极化性: 30.253265 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.401607
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3012648
• LogD (pH = 7.4): 0.266999
• Log P: 1.6582416