N-(2-methoxyethyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 543891
• 分子式: C25H41N3O2
• 平均质量: 415.61194
• 单一同位素质量: 415.31987757
• SMILES: C(=O)(N(C(C)C)CCOC)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: COCCN(C(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)C(C)C
• InChI: InChI=1S/C25H41N3O2/c1-20(2)28(17-18-30-4)25(29)22-9-15-27(16-10-22)24-11-13-26(14-12-24)19-23-8-6-5-7-21(23)3/h5-8,20,22,24H,9-19H2,1-4H3
• InChIKey: ICYNQZHFYGXVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-N-(2-methoxyethyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-isopropyl-N-(2-methoxyethyl)-1'-(2-methylbenzyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 125.3014 cm^3
• 极化性: 48.74815 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4035127
• LogD (pH = 7.4): 0.12834305
• Log P: 2.8947978

Provided by Chembridge

• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.11