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

• ChemBase编号: 837863
• 分子式: C22H39N3O3
• 平均质量: 393.56336
• 单一同位素质量: 393.29914212
• SMILES: N1(CCC(CC1)CNCc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC)C
• Canonical SMILES: COc1cc(CNCC2CCN(CC2)C)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C22H39N3O3/c1-17(2)25(4)15-20(26)16-28-21-7-6-19(12-22(21)27-5)14-23-13-18-8-10-24(3)11-9-18/h6-7,12,17-18,20,23,26H,8-11,13-16H2,1-5H3
• InChIKey: ZOZDDRYTYJMNSI-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-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[(1-methylpiperidin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[(1-methyl-4-piperidinyl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079142
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -8.000635
• LogD (pH = 7.4): -4.354007
• Log P: 1.8653516
• 摩尔折射率: 115.6505 cm^3
• 极化性: 45.61823 Å^3
• 极化表面积: 57.2 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: 6
• 质子供体: 2
• Log P: 1.79
• LOG S: -1.4
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9