1-{[3-(3-methoxyphenyl)oxolan-3-yl]methyl}-4-(2-methylpyridin-4-yl)piperazine

• ChemBase编号: 352603
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C1(c2cc(OC)ccc2)(CN2CCN(c3cc(ncc3)C)CC2)COCC1
• Canonical SMILES: COc1cccc(c1)C1(COCC1)CN1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C22H29N3O2/c1-18-14-20(6-8-23-18)25-11-9-24(10-12-25)16-22(7-13-27-17-22)19-4-3-5-21(15-19)26-2/h3-6,8,14-15H,7,9-13,16-17H2,1-2H3
• InChIKey: URRKKMHJUFSFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-methoxyphenyl)oxolan-3-yl]methyl}-4-(2-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-{[3-(3-methoxyphenyl)oxolan-3-yl]methyl}-4-(2-methylpyridin-4-yl)piperazine
• 别名: 1-{[3-(3-methoxyphenyl)tetrahydrofuran-3-yl]methyl}-4-(2-methylpyridin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6294875
• LogD (pH = 7.4): 0.33514264
• Log P: 2.3293662
• 摩尔折射率: 108.4661 cm^3
• 极化性: 41.699013 Å^3
• 极化表面积: 37.83 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: 2.99
• LOG S: -3.42
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5