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

• ChemBase编号: 544414
• 分子式: C23H39N3O3S
• 平均质量: 437.63906
• 单一同位素质量: 437.27121312
• SMILES: N1(CCC(CN(Cc2cc(c(OCC(CN3CCSCC3)O)cc2)OC)C)CC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN(CC1CCN(CC1)C)C
• InChI: InChI=1S/C23H39N3O3S/c1-24-8-6-19(7-9-24)15-25(2)16-20-4-5-22(23(14-20)28-3)29-18-21(27)17-26-10-12-30-13-11-26/h4-5,14,19,21,27H,6-13,15-18H2,1-3H3
• InChIKey: RZHMBYXWBOOYMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -7.028271
• LogD (pH = 7.4): -2.50186
• Log P: 1.8361753
• 摩尔折射率: 127.1379 cm^3
• 极化性: 49.79027 Å^3
• 极化表面积: 48.41 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: 2.14
• LOG S: -1.48
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9