4-({1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 436837
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(CN2CCC(Oc3ccc(C(=O)NCc4ncccc4)cc3)CC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1)O
• InChI: InChI=1S/C26H29N3O4/c1-32-24-9-10-25(30)20(16-24)18-29-14-11-23(12-15-29)33-22-7-5-19(6-8-22)26(31)28-17-21-4-2-3-13-27-21/h2-10,13,16,23,30H,11-12,14-15,17-18H2,1H3,(H,28,31)
• InChIKey: ILJBCZQSVHYEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-({1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-{[1-(2-hydroxy-5-methoxybenzyl)-4-piperidinyl]oxy}-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.372012
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1926373
• LogD (pH = 7.4): 1.5418504
• Log P: 2.32837
• 摩尔折射率: 126.9376 cm^3
• 极化性: 48.928635 Å^3
• 极化表面积: 83.92 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: 6
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.8
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 7