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

• ChemBase编号: 718451
• 分子式: C18H30N2O
• 平均质量: 290.4436
• 单一同位素质量: 290.23581359
• SMILES: N1(CC(CO)(C)C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: OCC(CN1CCCC(C1)Nc1ccc(c(c1)C)C)(C)C
• InChI: InChI=1S/C18H30N2O/c1-14-7-8-16(10-15(14)2)19-17-6-5-9-20(11-17)12-18(3,4)13-21/h7-8,10,17,19,21H,5-6,9,11-13H2,1-4H3
• InChIKey: GVNLBKRCQHJORR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0120956795
• LogD (pH = 7.4): 1.5058796
• Log P: 3.2986085
• 摩尔折射率: 91.4815 cm^3
• 极化性: 34.851685 Å^3
• 极化表面积: 35.5 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: 2
• 质子供体: 2
• Log P: 3.73
• LOG S: -3.22
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5