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

• ChemBase编号: 688380
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1)C
• InChI: InChI=1S/C21H35N5O/c1-3-26-15-18(16(2)23-26)13-24-11-8-20(9-12-24)25-10-4-5-17(14-25)21(27)22-19-6-7-19/h15,17,19-20H,3-14H2,1-2H3,(H,22,27)
• InChIKey: ZLSOZVAUIXGSIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.820309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.60786
• LogD (pH = 7.4): -1.6563718
• Log P: 0.968803
• 摩尔折射率: 120.4533 cm^3
• 极化性: 42.1949 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.68
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5