N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 575708
• 分子式: C18H28N2O2S3
• 平均质量: 400.62212
• 单一同位素质量: 400.13129115
• SMILES: S(=O)(=O)(NCC1CN(C2CSCCSC2)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C18H28N2O2S3/c21-25(22,15-16-5-2-1-3-6-16)19-11-17-7-4-8-20(12-17)18-13-23-9-10-24-14-18/h1-3,5-6,17-19H,4,7-15H2
• InChIKey: KEQQYIIGDCDSOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-{[1-(1,4-dithiepan-6-yl)-3-piperidinyl]methyl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.623973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8791005
• LogD (pH = 7.4): 0.85928583
• Log P: 2.047662
• 摩尔折射率: 110.2297 cm^3
• 极化性: 43.925655 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.16
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5