1-[(3,3-diphenylpiperidin-1-yl)sulfonyl]-4-methylpiperazine

• ChemBase编号: 767598
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: S(=O)(=O)(N1CC(c2ccccc2)(c2ccccc2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H29N3O2S/c1-23-15-17-24(18-16-23)28(26,27)25-14-8-13-22(19-25,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12H,8,13-19H2,1H3
• InChIKey: LSGMTRJWUWDLPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,3-diphenylpiperidin-1-yl)sulfonyl]-4-methylpiperazine
• IUPAC传统名: 1-(3,3-diphenylpiperidin-1-ylsulfonyl)-4-methylpiperazine
• 别名: 1-[(3,3-diphenylpiperidin-1-yl)sulfonyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.430044
• LogD (pH = 7.4): 2.539816
• Log P: 2.6114676
• 摩尔折射率: 124.1746 cm^3
• 极化性: 45.243748 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.92
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2