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

• ChemBase编号: 328006
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CN(Cc1c(cncc1)C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1ccncc1C)C
• InChI: InChI=1S/C24H35N3O3/c1-19-14-25-10-9-21(19)16-26(2)15-20-7-8-23(29-3)24(13-20)30-18-22(28)17-27-11-5-4-6-12-27/h7-10,13-14,22,28H,4-6,11-12,15-18H2,1-3H3
• InChIKey: OALNVGJPNXJWGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({methyl[(3-methyl-4-pyridinyl)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): -2.6344717
• LogD (pH = 7.4): 0.8335363
• Log P: 2.858198
• 摩尔折射率: 121.1476 cm^3
• 极化性: 47.181305 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: 2.83
• LOG S: -2.21
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9