2-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 663028
• 分子式: C19H28N2S2
• 平均质量: 348.56902
• 单一同位素质量: 348.16939091
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(C2CSCCSC2)CCC1
• Canonical SMILES: C1CSCC(CS1)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H28N2S2/c1-2-5-17-12-21(9-7-16(17)4-1)18-6-3-8-20(13-18)19-14-22-10-11-23-15-19/h1-2,4-5,18-19H,3,6-15H2
• InChIKey: KIQJFJHPRRTDAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(1,4-dithiepan-6-yl)-3-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.03589257
• LogD (pH = 7.4): 1.3126439
• Log P: 3.3923497
• 摩尔折射率: 105.5 cm^3
• 极化性: 41.211933 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.97
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2