1-({6-[4-(1-ethoxyethyl)phenyl]pyridin-3-yl}methyl)-4-methylpiperazine

• ChemBase编号: 327568
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: n1c(c2ccc(cc2)C(OCC)C)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: CCOC(c1ccc(cc1)c1ccc(cn1)CN1CCN(CC1)C)C
• InChI: InChI=1S/C21H29N3O/c1-4-25-17(2)19-6-8-20(9-7-19)21-10-5-18(15-22-21)16-24-13-11-23(3)12-14-24/h5-10,15,17H,4,11-14,16H2,1-3H3
• InChIKey: HXHKPRVARAUILM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-[4-(1-ethoxyethyl)phenyl]pyridin-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({6-[4-(1-ethoxyethyl)phenyl]pyridin-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({6-[4-(1-ethoxyethyl)phenyl]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): 0.55369204
• LogD (pH = 7.4): 2.3285291
• Log P: 3.226325
• 摩尔折射率: 103.9926 cm^3
• 极化性: 41.88988 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.33
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6