2-(1-propylpiperidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 859121
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(c2cc(CNC(=O)CC3CCN(CC3)CCC)ccc2)CCCC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C21H33N3O/c1-2-10-23-13-8-18(9-14-23)16-21(25)22-17-19-6-5-7-20(15-19)24-11-3-4-12-24/h5-7,15,18H,2-4,8-14,16-17H2,1H3,(H,22,25)
• InChIKey: RAMJNEJTNDMXRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-propylpiperidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1-propylpiperidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}acetamide
• 别名: 2-(1-propyl-4-piperidinyl)-N-[3-(1-pyrrolidinyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.078615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44768682
• LogD (pH = 7.4): 1.0425136
• Log P: 2.98626
• 摩尔折射率: 105.5188 cm^3
• 极化性: 40.378696 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.16
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7