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

• ChemBase编号: 607502
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: C(=O)(N(Cc1ncccc1)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C27H31N3O2/c1-29(21-24-9-5-6-17-28-24)27(31)23-10-12-25(13-11-23)32-26-15-19-30(20-16-26)18-14-22-7-3-2-4-8-22/h2-13,17,26H,14-16,18-21H2,1H3
• InChIKey: DVJRLTCNBNPUHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6104897
• LogD (pH = 7.4): 2.2878797
• Log P: 3.74178
• 摩尔折射率: 128.1452 cm^3
• 极化性: 49.43537 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 3.5
• LOG S: -5.15
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8