N3-{[4-(3-fluorophenyl)oxan-4-yl]methyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 493960
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: N1(C(=O)N)CC(C(=O)NCC2(c3cc(F)ccc3)CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C19H26FN3O3/c20-16-5-1-4-15(11-16)19(6-9-26-10-7-19)13-22-17(24)14-3-2-8-23(12-14)18(21)25/h1,4-5,11,14H,2-3,6-10,12-13H2,(H2,21,25)(H,22,24)
• InChIKey: YVFGYSWHOGQUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{[4-(3-fluorophenyl)oxan-4-yl]methyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{[4-(3-fluorophenyl)oxan-4-yl]methyl}piperidine-1,3-dicarboxamide
• 别名: N~3~-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.915739
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.80556315
• LogD (pH = 7.4): 0.80556345
• Log P: 0.80556345
• 摩尔折射率: 95.8858 cm^3
• 极化性: 36.774105 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.14
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4