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

• ChemBase编号: 845916
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(CC(CC2CC2)(CO)CCC1)Cc1ncc(cc1)CC
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cn1)CC)CC1CC1
• InChI: InChI=1S/C18H28N2O/c1-2-15-6-7-17(19-11-15)12-20-9-3-8-18(13-20,14-21)10-16-4-5-16/h6-7,11,16,21H,2-5,8-10,12-14H2,1H3
• InChIKey: SGTKQPTXLJNCPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(5-ethyl-2-pyridinyl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5126941
• LogD (pH = 7.4): 2.2354703
• Log P: 2.7614312
• 摩尔折射率: 86.2986 cm^3
• 极化性: 33.98975 Å^3
• 极化表面积: 36.36 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: 2.48
• LOG S: -1.11
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6