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

• ChemBase编号: 430501
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: C(=O)(N(Cc1ccc(cc1)C)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C27H31N3O2/c1-21-6-8-22(9-7-21)19-29(2)27(31)23-10-12-25(13-11-23)32-26-14-17-30(18-15-26)20-24-5-3-4-16-28-24/h3-13,16,26H,14-15,17-20H2,1-2H3
• InChIKey: FVDLSBJRUNGOTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3048396
• LogD (pH = 7.4): 3.7695746
• Log P: 3.96654
• 摩尔折射率: 128.4314 cm^3
• 极化性: 49.432236 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.04
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7