N-cyclopropyl-N-{[1-(2,3-dihydroxypropyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 460239
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N(C(=O)C1CCC1)(C1CC1)CC1=CCCN(C1)CC(O)CO
• Canonical SMILES: OCC(CN1CCC=C(C1)CN(C(=O)C1CCC1)C1CC1)O
• InChI: InChI=1S/C17H28N2O3/c20-12-16(21)11-18-8-2-3-13(9-18)10-19(15-6-7-15)17(22)14-4-1-5-14/h3,14-16,20-21H,1-2,4-12H2
• InChIKey: PRBKBLIMFXMIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[1-(2,3-dihydroxypropyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-cyclopropyl-N-{[1-(2,3-dihydroxypropyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}cyclobutanecarboxamide
• 别名: N-cyclopropyl-N-{[1-(2,3-dihydroxypropyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.997083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2965033
• LogD (pH = 7.4): -0.5417074
• Log P: 0.10224486
• 摩尔折射率: 86.6136 cm^3
• 极化性: 33.594738 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -2.95
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7