1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-4-methyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 512515
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(c(OC)ccc1)OCCn1cncc1)CN1CC=C(CC1)C
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN1CCC(=CC1)C
• InChI: InChI=1S/C19H25N3O2/c1-16-6-9-21(10-7-16)14-17-4-3-5-18(23-2)19(17)24-13-12-22-11-8-20-15-22/h3-6,8,11,15H,7,9-10,12-14H2,1-2H3
• InChIKey: QBHYTZAZDMDSLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-4-methyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-4-methyl-3,6-dihydro-2H-pyridine
• 别名: 1-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-4-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3758293
• LogD (pH = 7.4): 1.8099904
• Log P: 2.3939402
• 摩尔折射率: 96.8542 cm^3
• 极化性: 36.97944 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.68
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7