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

• ChemBase编号: 773642
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C(=O)(C1CN(C2CCN(Cc3c(CC)cccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: CCc1ccccc1CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C23H35N3O/c1-2-18-6-3-4-7-19(18)16-25-14-11-22(12-15-25)26-13-5-8-20(17-26)23(27)24-21-9-10-21/h3-4,6-7,20-22H,2,5,8-17H2,1H3,(H,24,27)
• InChIKey: QAQGJDLERKOJBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.898519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3764255
• LogD (pH = 7.4): 0.020190606
• Log P: 3.0107548
• 摩尔折射率: 111.852 cm^3
• 极化性: 43.650276 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.44
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6