N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 595177
• 分子式: C23H29FN2O3
• 平均质量: 400.4863632
• 单一同位素质量: 400.21622102
• SMILES: C1(C(=O)NCC2(c3cc(F)ccc3)CCOCC2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C23H29FN2O3/c24-20-6-1-5-19(14-20)23(8-12-28-13-9-23)17-25-22(27)18-4-2-10-26(15-18)16-21-7-3-11-29-21/h1,3,5-7,11,14,18H,2,4,8-10,12-13,15-17H2,(H,25,27)
• InChIKey: VCNQOTOPTWYLKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-1-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.82565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24809714
• LogD (pH = 7.4): 1.4857594
• Log P: 2.6969345
• 摩尔折射率: 109.9414 cm^3
• 极化性: 42.360683 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.23
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6