1-(3,3-diphenylpiperidin-1-yl)-3-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 614735
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: N1(CC(c2ccccc2)(c2ccccc2)CCC1)C(=O)CCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCC(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H33N3O/c1-26-17-19-27(20-18-26)16-13-24(29)28-15-8-14-25(21-28,22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-12H,8,13-21H2,1H3
• InChIKey: VWCGVTONRZFRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-diphenylpiperidin-1-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 1-(3,3-diphenylpiperidin-1-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-[3-(3,3-diphenylpiperidin-1-yl)-3-oxopropyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30853644
• LogD (pH = 7.4): 2.0442743
• Log P: 3.2536423
• 摩尔折射率: 130.1339 cm^3
• 极化性: 46.708668 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.57
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5