1-{2-hydroxy-3-[2-methoxy-4-({[(5-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]propyl}piperidin-4-ol

• ChemBase编号: 846495
• 分子式: C22H32N2O4S
• 平均质量: 420.56548
• 单一同位素质量: 420.20827851
• SMILES: s1c(ccc1C)CNCc1cc(c(OCC(CN2CCC(CC2)O)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2ccc(s2)C)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C22H32N2O4S/c1-16-3-5-20(29-16)13-23-12-17-4-6-21(22(11-17)27-2)28-15-19(26)14-24-9-7-18(25)8-10-24/h3-6,11,18-19,23,25-26H,7-10,12-15H2,1-2H3
• InChIKey: ASDYEDOKKBDRIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[2-methoxy-4-({[(5-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[2-methoxy-4-({[(5-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[2-methoxy-4-({[(5-methyl-2-thienyl)methyl]amino}methyl)phenoxy]propyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045731
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2756786
• LogD (pH = 7.4): 0.14429964
• Log P: 2.2058365
• 摩尔折射率: 116.4971 cm^3
• 极化性: 45.509842 Å^3
• 极化表面积: 74.19 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: 0.86
• LOG S: -2.98
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9