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

• ChemBase编号: 543985
• 分子式: C21H29F3N2OS2
• 平均质量: 446.5929696
• 单一同位素质量: 446.16734022
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C3CSCCSC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C21H29F3N2OS2/c22-21(23,24)18-3-1-2-17(12-18)13-25-20(27)5-4-16-6-8-26(9-7-16)19-14-28-10-11-29-15-19/h1-3,12,16,19H,4-11,13-15H2,(H,25,27)
• InChIKey: WYDUHGYAYLLKQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.213033
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4617275
• LogD (pH = 7.4): 1.6705383
• Log P: 3.8691149
• 摩尔折射率: 117.2107 cm^3
• 极化性: 44.488487 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.99
• LOG S: -6.04
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6