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

• ChemBase编号: 716440
• 分子式: C21H33N3OS2
• 平均质量: 407.63622
• 单一同位素质量: 407.20650469
• SMILES: N1(CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1)C1CSCCSC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C21H33N3OS2/c1-25-21-6-4-18(5-7-21)22-9-11-23(12-10-22)19-3-2-8-24(15-19)20-16-26-13-14-27-17-20/h4-7,19-20H,2-3,8-17H2,1H3
• InChIKey: ODCQUVIOWBNQDP-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-(4-methoxyphenyl)piperazine
• IUPAC传统名: 1-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
• 别名: 1-[1-(1,4-dithiepan-6-yl)-3-piperidinyl]-4-(4-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23691207
• LogD (pH = 7.4): 1.1349801
• Log P: 3.2085567
• 摩尔折射率: 120.5896 cm^3
• 极化性: 46.766834 Å^3
• 极化表面积: 18.95 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: 2.3
• LOG S: -3.06
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 3