1-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 413100
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: n1c(csc1C)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C22H33N3O3S/c1-17-23-19(16-29-17)13-24(2)12-18-7-8-21(27-3)22(11-18)28-15-20(26)14-25-9-5-4-6-10-25/h7-8,11,16,20,26H,4-6,9-10,12-15H2,1-3H3
• InChIKey: KHNUIOFLFDUAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6902959
• LogD (pH = 7.4): 1.0419463
• Log P: 2.4257784
• 摩尔折射率: 117.3902 cm^3
• 极化性: 45.848797 Å^3
• 极化表面积: 58.06 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: 1
• Log P: 2.72
• LOG S: -2.54
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9