{1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 817343
• 分子式: C23H34N2O
• 平均质量: 354.52886
• 单一同位素质量: 354.26711372
• SMILES: N1(C2CCN(c3cc4c(cc3)CCC4)CC2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C23H34N2O/c1-2-11-23(18-26)12-4-13-25(17-23)21-9-14-24(15-10-21)22-8-7-19-5-3-6-20(19)16-22/h2,7-8,16,21,26H,1,3-6,9-15,17-18H2
• InChIKey: VGMNHFXDRMXZAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: [3-allyl-1'-(2,3-dihydro-1H-inden-5-yl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.061501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5457085
• LogD (pH = 7.4): 1.5726643
• Log P: 4.0134993
• 摩尔折射率: 110.8514 cm^3
• 极化性: 42.366737 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.49
• LOG S: -4.61
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5