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

• ChemBase编号: 830442
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(CC(COc2ccc(CN(Cc3c(cncc3)C)C)cc2)O)CCCCC1
• Canonical SMILES: CN(Cc1ccncc1C)Cc1ccc(cc1)OCC(CN1CCCCC1)O
• InChI: InChI=1S/C23H33N3O2/c1-19-14-24-11-10-21(19)16-25(2)15-20-6-8-23(9-7-20)28-18-22(27)17-26-12-4-3-5-13-26/h6-11,14,22,27H,3-5,12-13,15-18H2,1-2H3
• InChIKey: VXLKCGGFNCZGTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.740175
• LogD (pH = 7.4): 0.70372266
• Log P: 3.0158691
• 摩尔折射率: 114.6844 cm^3
• 极化性: 44.674274 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.18
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 9