N-[(3-methylpyridin-4-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 578217
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: C(=O)(NCc1c(cncc1)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCc1ccncc1C
• InChI: InChI=1S/C27H31N3O2/c1-21-19-28-15-11-24(21)20-29-27(31)23-7-9-25(10-8-23)32-26-13-17-30(18-14-26)16-12-22-5-3-2-4-6-22/h2-11,15,19,26H,12-14,16-18,20H2,1H3,(H,29,31)
• InChIKey: LORMBQAQOSDUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylpyridin-4-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(3-methylpyridin-4-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(3-methyl-4-pyridinyl)methyl]-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.0100565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56031084
• LogD (pH = 7.4): 2.490376
• Log P: 3.9500535
• 摩尔折射率: 128.8119 cm^3
• 极化性: 49.356453 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: 3.97
• LOG S: -5.81
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8