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

• ChemBase编号: 824998
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C(=O)(NC1CCC1)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)NC1CCC1
• InChI: InChI=1S/C23H35N3O/c1-18-5-2-3-6-20(18)17-25-13-11-22(12-14-25)26-15-9-19(10-16-26)23(27)24-21-7-4-8-21/h2-3,5-6,19,21-22H,4,7-17H2,1H3,(H,24,27)
• InChIKey: KXRNXEYCBZEVDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.889744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4589317
• LogD (pH = 7.4): 0.026184654
• Log P: 2.8548474
• 摩尔折射率: 112.006 cm^3
• 极化性: 43.651134 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.05
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5