(1S,2R)-N1-(3-methoxypropyl)-N1-(1-methylpiperidin-4-yl)-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide

• ChemBase编号: 724504
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCC=C)CCCC1)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)[C@H]1CCCC[C@H]1C(=O)NCC=C)C1CCN(CC1)C
• InChI: InChI=1S/C21H37N3O3/c1-4-12-22-20(25)18-8-5-6-9-19(18)21(26)24(13-7-16-27-3)17-10-14-23(2)15-11-17/h4,17-19H,1,5-16H2,2-3H3,(H,22,25)/t18-,19+/m1/s1
• InChIKey: BUSOPWNAVIKFMN-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-(3-methoxypropyl)-N1-(1-methylpiperidin-4-yl)-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-(3-methoxypropyl)-N1-(1-methylpiperidin-4-yl)-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N'-allyl-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.635171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9042368
• LogD (pH = 7.4): -0.14722535
• Log P: 0.94108415
• 摩尔折射率: 108.943 cm^3
• 极化性: 42.3453 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9