1-{1-[(4-carbamoylphenyl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 462766
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccc(C(=O)N)cc2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc(cc1)C(=O)N)NC1CC1
• InChI: InChI=1S/C22H32N4O2/c23-21(27)17-5-3-16(4-6-17)14-25-12-9-20(10-13-25)26-11-1-2-18(15-26)22(28)24-19-7-8-19/h3-6,18-20H,1-2,7-15H2,(H2,23,27)(H,24,28)
• InChIKey: UQHPSBKIGCONQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-carbamoylphenyl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(4-carbamoylphenyl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-[4-(aminocarbonyl)benzyl]-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.46982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9246953
• LogD (pH = 7.4): -1.8108895
• Log P: 0.9034051
• 摩尔折射率: 111.2882 cm^3
• 极化性: 42.85421 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.44
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6