N-[4-({4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 552007
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC2CCN(Cc3ccc(NC(=O)C)cc3)CC2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C21H31N3O2/c1-17(25)22-20-7-4-19(5-8-20)16-23-14-10-18(11-15-23)6-9-21(26)24-12-2-3-13-24/h4-5,7-8,18H,2-3,6,9-16H2,1H3,(H,22,25)
• InChIKey: BVIXYSMMJWSLMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3446894
• LogD (pH = 7.4): 0.19750355
• Log P: 1.9048407
• 摩尔折射率: 106.1783 cm^3
• 极化性: 40.42128 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.41
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6