3-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2,2-dimethylpropan-1-ol

• ChemBase编号: 602894
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N1(CC(CO)(C)C)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: OCC(CN1CCCC(C1)Nc1ccc(c(c1)OC)OC)(C)C
• InChI: InChI=1S/C18H30N2O3/c1-18(2,13-21)12-20-9-5-6-15(11-20)19-14-7-8-16(22-3)17(10-14)23-4/h7-8,10,15,19,21H,5-6,9,11-13H2,1-4H3
• InChIKey: FAVMHKLQCMFVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2,2-dimethylpropan-1-ol
• 别名: 3-{3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2252858
• LogD (pH = 7.4): 0.38568005
• Log P: 1.9564233
• 摩尔折射率: 94.3255 cm^3
• 极化性: 36.336052 Å^3
• 极化表面积: 53.96 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: 2
• Log P: 2.57
• LOG S: -2.18
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 5