1-(1,4-dithiepan-6-yl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 768256
• 分子式: C22H32N2O2S2
• 平均质量: 420.63168
• 单一同位素质量: 420.19052027
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(C3CSCCSC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C1CSCCSC1)N1CCCCC1
• InChI: InChI=1S/C22H32N2O2S2/c25-22(24-10-2-1-3-11-24)18-4-6-20(7-5-18)26-21-8-12-23(13-9-21)19-16-27-14-15-28-17-19/h4-7,19,21H,1-3,8-17H2
• InChIKey: XZHINUBRNAETLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(1,4-dithiepan-6-yl)-4-[4-(1-piperidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.155419
• LogD (pH = 7.4): 1.5128458
• Log P: 2.9443488
• 摩尔折射率: 121.3455 cm^3
• 极化性: 46.922512 Å^3
• 极化表面积: 32.78 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: 3.03
• LOG S: -4.73
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4