N-[(1-{[4-(benzyloxy)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 470848
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: C(=O)(c1cnccc1)NCC1CN(Cc2ccc(OCc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C26H29N3O2/c30-26(24-9-4-14-27-17-24)28-16-23-8-5-15-29(19-23)18-21-10-12-25(13-11-21)31-20-22-6-2-1-3-7-22/h1-4,6-7,9-14,17,23H,5,8,15-16,18-20H2,(H,28,30)
• InChIKey: POGRSJPRGRDKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(benzyloxy)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-{[4-(benzyloxy)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• 别名: N-({1-[4-(benzyloxy)benzyl]-3-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74226886
• LogD (pH = 7.4): 2.491722
• Log P: 3.6501284
• 摩尔折射率: 123.7349 cm^3
• 极化性: 47.667007 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.18
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8