(3-ethyl-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 345867
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: N1(CC(CO)(CCC1)CC)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)(CC)CO
• InChI: InChI=1S/C18H29NO3/c1-4-18(14-20)8-5-9-19(13-18)11-15-6-7-17(22-3)16(10-15)12-21-2/h6-7,10,20H,4-5,8-9,11-14H2,1-3H3
• InChIKey: NGYUDVWDVIDSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-ethyl-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (3-ethyl-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)methanol
• 别名: {3-ethyl-1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.071733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5093486
• LogD (pH = 7.4): 1.2366071
• Log P: 2.3898854
• 摩尔折射率: 90.0184 cm^3
• 极化性: 35.20264 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.37
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7