1-(1-benzylpiperidin-4-yl)-N-(dicyclopropylmethyl)piperidine-3-carboxamide

• ChemBase编号: 564163
• 分子式: C25H37N3O
• 平均质量: 395.58078
• 单一同位素质量: 395.29366282
• SMILES: C(=O)(NC(C1CC1)C1CC1)C1CN(C2CCN(CC2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)NC(C1CC1)C1CC1
• InChI: InChI=1S/C25H37N3O/c29-25(26-24(20-8-9-20)21-10-11-21)22-7-4-14-28(18-22)23-12-15-27(16-13-23)17-19-5-2-1-3-6-19/h1-3,5-6,20-24H,4,7-18H2,(H,26,29)
• InChIKey: ARCRLOOGBIWSQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-(dicyclopropylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-(dicyclopropylmethyl)piperidine-3-carboxamide
• 别名: 1'-benzyl-N-(dicyclopropylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.900102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9713097
• LogD (pH = 7.4): 0.34624565
• Log P: 3.2081218
• 摩尔折射率: 118.5528 cm^3
• 极化性: 46.68468 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.77
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7