N3-{[3-(benzyloxy)phenyl]methyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 758427
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)N)CC(C(=O)NCc2cc(OCc3ccccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c22-21(26)24-11-5-9-18(14-24)20(25)23-13-17-8-4-10-19(12-17)27-15-16-6-2-1-3-7-16/h1-4,6-8,10,12,18H,5,9,11,13-15H2,(H2,22,26)(H,23,25)
• InChIKey: GKNAMJJTKVTPHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{[3-(benzyloxy)phenyl]methyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{[3-(benzyloxy)phenyl]methyl}piperidine-1,3-dicarboxamide
• 别名: N~3~-[3-(benzyloxy)benzyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.191954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0205448
• LogD (pH = 7.4): 2.0205448
• Log P: 2.0205448
• 摩尔折射率: 103.5712 cm^3
• 极化性: 39.989304 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 1.12
• LOG S: -2.84
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6