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

• ChemBase编号: 827223
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: N(C(=O)C1CCC1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CCC1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H33N3O/c1-20-6-2-3-8-24(20)19-27-14-11-21(12-15-27)17-28(25(29)23-9-4-10-23)18-22-7-5-13-26-16-22/h2-3,5-8,13,16,21,23H,4,9-12,14-15,17-19H2,1H3
• InChIKey: RJNURUMXQGRADK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5088019
• LogD (pH = 7.4): 2.0643206
• Log P: 3.8735309
• 摩尔折射率: 118.6381 cm^3
• 极化性: 46.026737 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -2.93
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7