N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,4-dithiepan-6-amine

• ChemBase编号: 763412
• 分子式: C21H33FN2S2
• 平均质量: 396.6285232
• 单一同位素质量: 396.20691929
• SMILES: N(CC1CN(CCc2cc(F)ccc2)CCC1)(C1CSCCSC1)CC
• Canonical SMILES: CCN(C1CSCCSC1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H33FN2S2/c1-2-24(21-16-25-11-12-26-17-21)15-19-6-4-9-23(14-19)10-8-18-5-3-7-20(22)13-18/h3,5,7,13,19,21H,2,4,6,8-12,14-17H2,1H3
• InChIKey: COOHGMQAASYZEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,4-dithiepan-6-amine
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl(ethyl)({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0
• Log P: 5.0
• LOG S: -4.04
• 极化表面积: 6.48 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1193279
• LogD (pH = 7.4): 1.2431852
• Log P: 4.1853867
• 摩尔折射率: 116.8504 cm^3
• 极化性: 45.249004 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7