[3-(cyclopropylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 644104
• 分子式: C18H26FNO2
• 平均质量: 307.4029432
• 单一同位素质量: 307.1947573
• SMILES: c1(CN2CC(CC3CC3)(CO)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(OC)ccc1F)CC1CC1
• InChI: InChI=1S/C18H26FNO2/c1-22-16-5-6-17(19)15(9-16)11-20-8-2-7-18(12-20,13-21)10-14-3-4-14/h5-6,9,14,21H,2-4,7-8,10-13H2,1H3
• InChIKey: ZMWKRYVDMVJOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(2-fluoro-5-methoxybenzyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5285948
• LogD (pH = 7.4): 2.282966
• Log P: 2.9246724
• 摩尔折射率: 86.0151 cm^3
• 极化性: 33.440693 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.01
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6