(1R,2S)-N1-(prop-2-en-1-yl)-N2-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide

• ChemBase编号: 457145
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: [C@@H]1([C@@H](C(=O)NCCC2CCN(CC2)CCC)CCCC1)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCC1CCN(CC1)CCC
• InChI: InChI=1S/C21H37N3O2/c1-3-12-22-20(25)18-7-5-6-8-19(18)21(26)23-13-9-17-10-15-24(14-4-2)16-11-17/h3,17-19H,1,4-16H2,2H3,(H,22,25)(H,23,26)/t18-,19+/m1/s1
• InChIKey: XZPUDRGYMNUOMG-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N1-(prop-2-en-1-yl)-N2-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1R,2S)-N1-(prop-2-en-1-yl)-N2-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide
• 别名: (1R*,2S*)-N-allyl-N'-[2-(1-propylpiperidin-4-yl)ethyl]cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.589479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0419556
• LogD (pH = 7.4): -0.075433776
• Log P: 2.41097
• 摩尔折射率: 106.906 cm^3
• 极化性: 41.651066 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.41
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9