2,2-dimethyl-3-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-ol

• ChemBase编号: 782647
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: N1(CC(CO)(C)C)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: OCC(CN1CCCC(C1)Nc1ccc(cc1)C(C)C)(C)C
• InChI: InChI=1S/C19H32N2O/c1-15(2)16-7-9-17(10-8-16)20-18-6-5-11-21(12-18)13-19(3,4)14-22/h7-10,15,18,20,22H,5-6,11-14H2,1-4H3
• InChIKey: IMTCBIXKJCBWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-ol
• IUPAC传统名: 3-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-2,2-dimethylpropan-1-ol
• 别名: 3-{3-[(4-isopropylphenyl)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): 0.24382119
• LogD (pH = 7.4): 1.7565348
• Log P: 3.5167751
• 摩尔折射率: 95.5899 cm^3
• 极化性: 36.77524 Å^3
• 极化表面积: 35.5 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: 2
• 质子供体: 2
• Log P: 4.21
• LOG S: -3.54
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5