1-[2-methoxy-4-({[(1-methylpiperidin-4-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 315742
• 分子式: C22H37N3O3S
• 平均质量: 423.61248
• 单一同位素质量: 423.25556306
• SMILES: N1(CCC(CC1)CNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(CNCC2CCN(CC2)C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C22H37N3O3S/c1-24-7-5-18(6-8-24)14-23-15-19-3-4-21(22(13-19)27-2)28-17-20(26)16-25-9-11-29-12-10-25/h3-4,13,18,20,23,26H,5-12,14-17H2,1-2H3
• InChIKey: YTXPIWVANMBZFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0788355
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -7.3082275
• LogD (pH = 7.4): -3.4007747
• Log P: 1.4531274
• 摩尔折射率: 121.8432 cm^3
• 极化性: 47.94768 Å^3
• 极化表面积: 57.2 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: 2
• Log P: 1.67
• LOG S: -1.82
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9