N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2,2-diphenylacetamide

• ChemBase编号: 599739
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: C(=O)(NC1CN(C2CCN(CC2)C)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H33N3O/c1-27-17-14-23(15-18-27)28-16-8-13-22(19-28)26-25(29)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,22-24H,8,13-19H2,1H3,(H,26,29)
• InChIKey: RZYHWEVKBBPNSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2,2-diphenylacetamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2,2-diphenylacetamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-2,2-diphenylacetamide

理论计算性质

JChem

• Acid pKa: 15.744412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5749843
• LogD (pH = 7.4): 1.0916395
• Log P: 3.215533
• 摩尔折射率: 119.4354 cm^3
• 极化性: 46.707397 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.15
• LOG S: -3.66
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5