1-[4-(1-hydroxypropyl)piperidin-1-yl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethan-1-one

• ChemBase编号: 411178
• 分子式: C25H31NO2
• 平均质量: 377.51914
• 单一同位素质量: 377.23547924
• SMILES: C1(CC(=O)N2CCC(CC2)C(O)CC)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)CC1c2ccccc2CCc2c1cccc2)O
• InChI: InChI=1S/C25H31NO2/c1-2-24(27)20-13-15-26(16-14-20)25(28)17-23-21-9-5-3-7-18(21)11-12-19-8-4-6-10-22(19)23/h3-10,20,23-24,27H,2,11-17H2,1H3
• InChIKey: CUXXTFZDCGFDKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxypropyl)piperidin-1-yl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethan-1-one
• IUPAC传统名: 1-[4-(1-hydroxypropyl)piperidin-1-yl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethanone
• 别名: 1-[1-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylacetyl)-4-piperidinyl]-1-propanol

理论计算性质

JChem

• Acid pKa: 14.955719
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.39767
• LogD (pH = 7.4): 4.39767
• Log P: 4.39767
• 摩尔折射率: 113.9911 cm^3
• 极化性: 44.09373 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.75
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3