1-(1,4-dithiepan-6-yl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 851366
• 分子式: C19H30N2S2
• 平均质量: 350.5849
• 单一同位素质量: 350.18504097
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)C1CSCCSC1
• Canonical SMILES: CN(C1CCCN(C1)C1CSCCSC1)CCc1ccccc1
• InChI: InChI=1S/C19H30N2S2/c1-20(11-9-17-6-3-2-4-7-17)18-8-5-10-21(14-18)19-15-22-12-13-23-16-19/h2-4,6-7,18-19H,5,8-16H2,1H3
• InChIKey: NMJZZJCOSQWYHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.32846776
• LogD (pH = 7.4): 1.1928947
• Log P: 3.6411223
• 摩尔折射率: 106.9454 cm^3
• 极化性: 41.954998 Å^3

Provided by Chembridge

• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.05