N-(oxan-4-ylmethyl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 500923
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C(=O)(NCC1CCOCC1)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCC1CCOCC1
• InChI: InChI=1S/C26H34N2O3/c29-26(27-20-22-13-18-30-19-14-22)23-6-8-24(9-7-23)31-25-11-16-28(17-12-25)15-10-21-4-2-1-3-5-21/h1-9,22,25H,10-20H2,(H,27,29)
• InChIKey: RHCYGMBEGRGNRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-ylmethyl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(oxan-4-ylmethyl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: 4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.06048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23753116
• LogD (pH = 7.4): 1.8971695
• Log P: 3.3516183
• 摩尔折射率: 124.6085 cm^3
• 极化性: 48.05819 Å^3
• 极化表面积: 50.8 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: 3.3
• LOG S: -5.23
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8