1-(2,6-dimethylpyridin-4-yl)-4-(1-propylpiperidin-4-yl)piperazine

• ChemBase编号: 366180
• 分子式: C19H32N4
• 平均质量: 316.48418
• 单一同位素质量: 316.26269704
• SMILES: N1(c2cc(nc(c2)C)C)CCN(C2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H32N4/c1-4-7-21-8-5-18(6-9-21)22-10-12-23(13-11-22)19-14-16(2)20-17(3)15-19/h14-15,18H,4-13H2,1-3H3
• InChIKey: GCNGZBVTMDNDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(1-propylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(1-propylpiperidin-4-yl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-(1-propyl-4-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.6853395
• LogD (pH = 7.4): -2.080593
• Log P: 1.8796136
• 摩尔折射率: 98.2865 cm^3
• 极化性: 37.811554 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.72
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4