2-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 864520
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H33N3O2/c1-22-8-3-4-10-25(22)21-30-16-13-23(14-17-30)19-31(20-24-9-7-15-29-18-24)28(32)26-11-5-6-12-27(26)33-2/h3-12,15,18,23H,13-14,16-17,19-21H2,1-2H3
• InChIKey: GXSZWUIPLUQSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 2-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 2-methoxy-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9809515
• LogD (pH = 7.4): 2.536459
• Log P: 4.3456693
• 摩尔折射率: 133.7716 cm^3
• 极化性: 51.27956 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: 4.43
• LOG S: -4.12
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7