3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 569716
• 分子式: C17H30N2OS2
• 平均质量: 342.5629
• 单一同位素质量: 342.17995559
• SMILES: N1(C2CSCCSC2)CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C17H30N2OS2/c20-17(19-7-1-2-8-19)4-3-15-5-9-18(10-6-15)16-13-21-11-12-22-14-16/h15-16H,1-14H2
• InChIKey: QDDSLKUJGQKRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(1,4-dithiepan-6-yl)-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.5111209
• LogD (pH = 7.4): -0.30231044
• Log P: 1.8962668
• 摩尔折射率: 99.0621 cm^3
• 极化性: 38.712746 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.92
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4