N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(2-methylpropyl)pyridine-3-carboxamide

• ChemBase编号: 747297
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: C(=O)(c1c(nccc1)C)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1cccnc1C)CC(C)C
• InChI: InChI=1S/C25H35N3O2/c1-19(2)16-28(25(29)23-9-7-13-26-20(23)3)17-21-11-14-27(15-12-21)18-22-8-5-6-10-24(22)30-4/h5-10,13,19,21H,11-12,14-18H2,1-4H3
• InChIKey: ZQFSARKAOAUMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(2-methylpropyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(2-methylpropyl)pyridine-3-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.64515966
• LogD (pH = 7.4): 2.4539015
• Log P: 3.4834478
• 摩尔折射率: 122.4535 cm^3
• 极化性: 47.201492 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: 3.85
• LOG S: -3.31
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6