2-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 366226
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cc(O)ccc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cccc(c1)O)OC
• InChI: InChI=1S/C23H30N2O5/c1-28-13-10-24-23(27)21-7-6-20(29-2)15-22(21)30-19-8-11-25(12-9-19)16-17-4-3-5-18(26)14-17/h3-7,14-15,19,26H,8-13,16H2,1-2H3,(H,24,27)
• InChIKey: QCIYMDQOCPESOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-{[1-(3-hydroxybenzyl)-4-piperidinyl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.43261
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.18628933
• LogD (pH = 7.4): 1.5486526
• Log P: 1.960597
• 摩尔折射率: 116.0476 cm^3
• 极化性: 44.622223 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.71
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7