1-{3-[3-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 468191
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: n1c(sc(c1C)C)CCNCc1cc(OCC(CN2CCC(CC2)O)O)ccc1
• Canonical SMILES: OC1CCN(CC1)CC(COc1cccc(c1)CNCCc1sc(c(n1)C)C)O
• InChI: InChI=1S/C22H33N3O3S/c1-16-17(2)29-22(24-16)6-9-23-13-18-4-3-5-21(12-18)28-15-20(27)14-25-10-7-19(26)8-11-25/h3-5,12,19-20,23,26-27H,6-11,13-15H2,1-2H3
• InChIKey: ZJCYSKJDTUDZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[3-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-{3-[3-({[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045909
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.3119154
• LogD (pH = 7.4): -1.3679371
• Log P: 1.5509686
• 摩尔折射率: 116.9703 cm^3
• 极化性: 45.631554 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.21
• LOG S: -3.26
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 10