{3-ethyl-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}methanol

• ChemBase编号: 631332
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C2CCN(c3cc(OC)ccc3)CC2)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C1CCN(CC1)c1cccc(c1)OC
• InChI: InChI=1S/C20H32N2O2/c1-3-20(16-23)10-5-11-22(15-20)17-8-12-21(13-9-17)18-6-4-7-19(14-18)24-2/h4,6-7,14,17,23H,3,5,8-13,15-16H2,1-2H3
• InChIKey: GGWHNFAADMRYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-ethyl-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}methanol
• IUPAC传统名: {3-ethyl-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}methanol
• 别名: [3-ethyl-1'-(3-methoxyphenyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.071738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7266358
• LogD (pH = 7.4): 0.36384028
• Log P: 2.707562
• 摩尔折射率: 99.7883 cm^3
• 极化性: 38.620274 Å^3
• 极化表面积: 35.94 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.27
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5