N-benzyl-2-[4-(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 822207
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(CC1)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCC1COc2c(O1)cccc2)NCc1ccccc1
• InChI: InChI=1S/C30H35N3O3/c34-30(32-21-24-6-2-1-3-7-24)20-23-10-12-26(13-11-23)33-18-15-25(16-19-33)31-17-14-27-22-35-28-8-4-5-9-29(28)36-27/h1-13,25,27,31H,14-22H2,(H,32,34)
• InChIKey: AZNRFEFIDSOGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[4-(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-benzyl-2-[4-(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-benzyl-2-[4-(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.764983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7019659
• LogD (pH = 7.4): 1.2904018
• Log P: 3.938583
• 摩尔折射率: 142.8641 cm^3
• 极化性: 55.394608 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.54
• LOG S: -6.57
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9