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

• ChemBase编号: 619996
• 分子式: C20H31N3S2
• 平均质量: 377.61024
• 单一同位素质量: 377.19594001
• SMILES: N1(CC(N2CCN(CC2)c2ccccc2)CCC1)C1CSCCSC1
• Canonical SMILES: C1CSCC(CS1)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H31N3S2/c1-2-5-18(6-3-1)21-9-11-22(12-10-21)19-7-4-8-23(15-19)20-16-24-13-14-25-17-20/h1-3,5-6,19-20H,4,7-17H2
• InChIKey: YUGXEEFKCVPQQY-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-phenylpiperazine
• IUPAC传统名: 1-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-phenylpiperazine
• 别名: 1-[1-(1,4-dithiepan-6-yl)-3-piperidinyl]-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0845035
• LogD (pH = 7.4): 1.2905614
• Log P: 3.3662279
• 摩尔折射率: 114.1264 cm^3
• 极化性: 44.267143 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: 2.45
• LOG S: -3.28
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3