N-[1-(2-methylpropyl)cyclopropyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 618779
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: C1(NC(=O)C2CN(C3CCN(CC3)Cc3ccncc3)CCC2)(CC1)CC(C)C
• Canonical SMILES: CC(CC1(CC1)NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C24H38N4O/c1-19(2)16-24(9-10-24)26-23(29)21-4-3-13-28(18-21)22-7-14-27(15-8-22)17-20-5-11-25-12-6-20/h5-6,11-12,19,21-22H,3-4,7-10,13-18H2,1-2H3,(H,26,29)
• InChIKey: YQKSUZHWIUZSTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methylpropyl)cyclopropyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[1-(2-methylpropyl)cyclopropyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(1-isobutylcyclopropyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.886758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.306685
• LogD (pH = 7.4): -0.23978782
• Log P: 2.369779
• 摩尔折射率: 118.3647 cm^3
• 极化性: 46.502155 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: 2.44
• LOG S: -2.89
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7