N-cyclopropyl-1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 641848
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1)C
• InChI: InChI=1S/C22H37N5O/c1-3-10-27-16-19(17(2)24-27)14-25-12-8-21(9-13-25)26-11-4-5-18(15-26)22(28)23-20-6-7-20/h16,18,20-21H,3-15H2,1-2H3,(H,23,28)
• InChIKey: JGCRGMIRQXGZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.82029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0851398
• LogD (pH = 7.4): -1.1338027
• Log P: 1.4913254
• 摩尔折射率: 124.9773 cm^3
• 极化性: 44.036846 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.08
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5