1-(2-hydroxy-3-{2-methoxy-4-[({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amino)methyl]phenoxy}propyl)piperidin-4-ol

• ChemBase编号: 661359
• 分子式: C23H35N3O4S
• 平均质量: 449.6067
• 单一同位素质量: 449.23482762
• SMILES: n1c(scc1CNCc1cc(c(OCC(CN2CCC(CC2)O)O)cc1)OC)C(C)C
• Canonical SMILES: COc1cc(CNCc2csc(n2)C(C)C)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C23H35N3O4S/c1-16(2)23-25-18(15-31-23)12-24-11-17-4-5-21(22(10-17)29-3)30-14-20(28)13-26-8-6-19(27)7-9-26/h4-5,10,15-16,19-20,24,27-28H,6-9,11-14H2,1-3H3
• InChIKey: DTAQBCWFHQZFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxy-3-{2-methoxy-4-[({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amino)methyl]phenoxy}propyl)piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[4-({[(2-isopropyl-1,3-thiazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[4-({[(2-isopropyl-1,3-thiazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]propyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045729
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.7250836
• LogD (pH = 7.4): 0.61862504
• Log P: 1.753946
• 摩尔折射率: 122.8792 cm^3
• 极化性: 48.321068 Å^3
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.49
• LOG S: -3.14
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 9