1-(2,3-dihydro-1H-inden-2-yl)-N-(1,4-dithiepan-6-yl)piperidin-3-amine

• ChemBase编号: 501820
• 分子式: C19H28N2S2
• 平均质量: 348.56902
• 单一同位素质量: 348.16939091
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC2CSCCSC2)CCC1
• Canonical SMILES: C1CSCC(CS1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H28N2S2/c1-2-5-16-11-19(10-15(16)4-1)21-7-3-6-17(12-21)20-18-13-22-8-9-23-14-18/h1-2,4-5,17-20H,3,6-14H2
• InChIKey: IEEMEYDOBSAWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-(1,4-dithiepan-6-yl)piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-(1,4-dithiepan-6-yl)piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-1,4-dithiepan-6-yl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7696259
• LogD (pH = 7.4): 1.144839
• Log P: 3.3577302
• 摩尔折射率: 104.6305 cm^3
• 极化性: 41.134754 Å^3
• 极化表面积: 15.27 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: 1
• Log P: 3.9
• LOG S: -3.74
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3