2,2-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)oxane-4-carboxamide

• ChemBase编号: 532303
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: N(C(=O)C1CC(OCC1)(C)C)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H39N3O2/c1-22-7-4-5-9-26(22)21-30-14-10-23(11-15-30)19-31(20-24-8-6-13-29-18-24)27(32)25-12-16-33-28(2,3)17-25/h4-9,13,18,23,25H,10-12,14-17,19-21H2,1-3H3
• InChIKey: WCEIAAPDBWCZBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)oxane-4-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)oxane-4-carboxamide
• 别名: 2,2-dimethyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40259174
• LogD (pH = 7.4): 1.9581131
• Log P: 3.7673233
• 摩尔折射率: 134.4456 cm^3
• 极化性: 52.232826 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: 3.05
• LOG S: -3.79
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7