3-[(dimethylamino)methyl]-1-[2-(2,3-dimethylphenoxy)ethyl]piperidin-3-ol

• ChemBase编号: 462317
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: C1(CN(CCOc2c(c(ccc2)C)C)CCC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1)CCOc1cccc(c1C)C)C
• InChI: InChI=1S/C18H30N2O2/c1-15-7-5-8-17(16(15)2)22-12-11-20-10-6-9-18(21,14-20)13-19(3)4/h5,7-8,21H,6,9-14H2,1-4H3
• InChIKey: WKJJDRNOVSTWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[2-(2,3-dimethylphenoxy)ethyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[2-(2,3-dimethylphenoxy)ethyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[2-(2,3-dimethylphenoxy)ethyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.042305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2897058
• LogD (pH = 7.4): 0.338851
• Log P: 2.5789375
• 摩尔折射率: 92.0349 cm^3
• 极化性: 35.902927 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.73
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6