N-(3-ethoxypropyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 692012
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCCCOCC)CC1
• Canonical SMILES: CCOCCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H39N3O2/c1-3-29-18-6-13-25-24(28)21-9-16-27(17-10-21)23-11-14-26(15-12-23)19-22-8-5-4-7-20(22)2/h4-5,7-8,21,23H,3,6,9-19H2,1-2H3,(H,25,28)
• InChIKey: PSOJOHRWARYPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypropyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(3-ethoxypropyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(3-ethoxypropyl)-1'-(2-methylbenzyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.01614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9992728
• LogD (pH = 7.4): -0.51415646
• Log P: 2.3145063
• 摩尔折射率: 120.8513 cm^3
• 极化性: 46.903828 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.15
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7