N-[(1-ethylcyclobutyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 694331
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N1(CC(C(=O)NCC2(CCC2)CC)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCC1(CCC1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H38N4O/c1-2-24(10-5-11-24)19-26-23(29)21-7-4-13-28(18-21)22-8-14-27(15-9-22)17-20-6-3-12-25-16-20/h3,6,12,16,21-22H,2,4-5,7-11,13-15,17-19H2,1H3,(H,26,29)
• InChIKey: ZASAIIGFFPUSEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylcyclobutyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(1-ethylcyclobutyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[(1-ethylcyclobutyl)methyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.08211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1652722
• LogD (pH = 7.4): -0.2997729
• Log P: 2.4172432
• 摩尔折射率: 118.3838 cm^3
• 极化性: 46.502415 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.08
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7