N-({1-[(3-phenoxyphenyl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 706972
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: C(=O)(c1occc1)NCC1CN(Cc2cc(Oc3ccccc3)ccc2)CCC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H26N2O3/c27-24(23-12-6-14-28-23)25-16-20-8-5-13-26(18-20)17-19-7-4-11-22(15-19)29-21-9-2-1-3-10-21/h1-4,6-7,9-12,14-15,20H,5,8,13,16-18H2,(H,25,27)
• InChIKey: UTUBNPGTPZKVGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-phenoxyphenyl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[(3-phenoxyphenyl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-{[1-(3-phenoxybenzyl)-3-piperidinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.025768
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0848905
• LogD (pH = 7.4): 2.85165
• Log P: 3.8615327
• 摩尔折射率: 113.4477 cm^3
• 极化性: 43.64022 Å^3
• 极化表面积: 54.71 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: 4.6
• LOG S: -4.79
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7