1-(1-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 693482
• 分子式: C18H28Cl2N4
• 平均质量: 371.34772
• 单一同位素质量: 370.16910228
• SMILES: c1(CN2CCC(C(N3CCN(CC3)C)C)CC2)c(Cl)cncc1Cl
• Canonical SMILES: CC(N1CCN(CC1)C)C1CCN(CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C18H28Cl2N4/c1-14(24-9-7-22(2)8-10-24)15-3-5-23(6-4-15)13-16-17(19)11-21-12-18(16)20/h11-12,14-15H,3-10,13H2,1-2H3
• InChIKey: YSUODSXLKHOZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-(1-{1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidinyl}ethyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.009665
• LogD (pH = 7.4): 0.40441602
• Log P: 2.656161
• 摩尔折射率: 102.7914 cm^3
• 极化性: 40.262646 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.81
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4