1-{2-hydroxy-3-[2-methoxy-4-({methyl[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]propyl}piperidin-4-ol

• ChemBase编号: 435598
• 分子式: C24H41N3O4
• 平均质量: 435.60004
• 单一同位素质量: 435.30970681
• SMILES: N1(CC(COc2c(cc(CN(CCCN3CCCC3)C)cc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCC(CC1)O)O)CN(CCCN1CCCC1)C
• InChI: InChI=1S/C24H41N3O4/c1-25(10-5-13-26-11-3-4-12-26)17-20-6-7-23(24(16-20)30-2)31-19-22(29)18-27-14-8-21(28)9-15-27/h6-7,16,21-22,28-29H,3-5,8-15,17-19H2,1-2H3
• InChIKey: IYHVQNFIJWCYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[2-methoxy-4-({methyl[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[2-methoxy-4-({methyl[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[2-methoxy-4-({methyl[3-(1-pyrrolidinyl)propyl]amino}methyl)phenoxy]propyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045769
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -7.058993
• LogD (pH = 7.4): -2.8824446
• Log P: 0.79007095
• 摩尔折射率: 125.6585 cm^3
• 极化性: 49.187313 Å^3
• 极化表面积: 68.64 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.31
• LOG S: -0.93
• 极化表面积: 68.64 Å^2
• 可自由旋转的化学键: 11