4-(piperidin-1-ylmethyl)-N-[2-(pyridin-3-yloxy)propyl]benzamide

• ChemBase编号: 750483
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(NCC(Oc1cnccc1)C)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H27N3O2/c1-17(26-20-6-5-11-22-15-20)14-23-21(25)19-9-7-18(8-10-19)16-24-12-3-2-4-13-24/h5-11,15,17H,2-4,12-14,16H2,1H3,(H,23,25)
• InChIKey: KJIGCWBKJAZIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-ylmethyl)-N-[2-(pyridin-3-yloxy)propyl]benzamide
• IUPAC传统名: 4-(piperidin-1-ylmethyl)-N-[2-(pyridin-3-yloxy)propyl]benzamide
• 别名: 4-(1-piperidinylmethyl)-N-[2-(3-pyridinyloxy)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.900538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.559786
• LogD (pH = 7.4): 1.1237676
• Log P: 2.6822772
• 摩尔折射率: 103.5319 cm^3
• 极化性: 39.90217 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.0
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7