1-methyl-4-({6-[3-(propan-2-yloxy)phenyl]pyridin-3-yl}methyl)piperazine

• ChemBase编号: 325683
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1c(c2cc(OC(C)C)ccc2)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C20H27N3O/c1-16(2)24-19-6-4-5-18(13-19)20-8-7-17(14-21-20)15-23-11-9-22(3)10-12-23/h4-8,13-14,16H,9-12,15H2,1-3H3
• InChIKey: SFCRIYAIXUBTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({6-[3-(propan-2-yloxy)phenyl]pyridin-3-yl}methyl)piperazine
• IUPAC传统名: 1-{[6-(3-isopropoxyphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[6-(3-isopropoxyphenyl)pyridin-3-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52290416
• LogD (pH = 7.4): 2.297684
• Log P: 3.192877
• 摩尔折射率: 98.8887 cm^3
• 极化性: 40.033585 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.26
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5