1-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 354295
• 分子式: C21H33N3S2
• 平均质量: 391.63682
• 单一同位素质量: 391.21159007
• SMILES: N1(CC(N2CCN(c3c(C)cccc3)CC2)CCC1)C1CSCCSC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C21H33N3S2/c1-18-5-2-3-7-21(18)23-11-9-22(10-12-23)19-6-4-8-24(15-19)20-16-25-13-14-26-17-20/h2-3,5,7,19-20H,4,6,8-17H2,1H3
• InChIKey: LWAOAGBIVNDVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-[1-(1,4-dithiepan-6-yl)-3-piperidinyl]-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43000945
• LogD (pH = 7.4): 1.8044258
• Log P: 3.8796492
• 摩尔折射率: 119.1676 cm^3
• 极化性: 46.03327 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.93
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3