4-({1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 475598
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(c(c(OC)ccc1)O)CN1CCC(Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C26H29N3O4/c1-32-24-7-4-5-20(25(24)30)18-29-15-12-23(13-16-29)33-22-10-8-19(9-11-22)26(31)28-17-21-6-2-3-14-27-21/h2-11,14,23,30H,12-13,15-18H2,1H3,(H,28,31)
• InChIKey: FVDCLGZDXWDIKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-({1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-{[1-(2-hydroxy-3-methoxybenzyl)-4-piperidinyl]oxy}-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.4100685
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.21741338
• LogD (pH = 7.4): 1.5122465
• Log P: 2.347144
• 摩尔折射率: 126.9376 cm^3
• 极化性: 48.93106 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: 2.51
• LOG S: -4.72
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 7