N-(oxolan-2-ylmethyl)-1-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 434789
• 分子式: C26H41N3O2
• 平均质量: 427.62264
• 单一同位素质量: 427.31987757
• SMILES: N1(C2CCN(Cc3cc(c(cc3C)C)C)CC2)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cc(C)c(cc1C)C)NCC1CCCO1
• InChI: InChI=1S/C26H41N3O2/c1-19-15-21(3)23(16-20(19)2)18-28-10-8-24(9-11-28)29-12-6-22(7-13-29)26(30)27-17-25-5-4-14-31-25/h15-16,22,24-25H,4-14,17-18H2,1-3H3,(H,27,30)
• InChIKey: VFYPJBSMZCXCAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-1-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(tetrahydro-2-furanylmethyl)-1'-(2,4,5-trimethylbenzyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.8134985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9598348
• LogD (pH = 7.4): 0.52752376
• Log P: 3.390146
• 摩尔折射率: 128.5309 cm^3
• 极化性: 49.701286 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.75
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6