1-{1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 603358
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(CC(C(=O)N)CCC1)C1CCN(c2cc(c3[nH]ncc3)ccc2)CC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C1CCN(CC1)c1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C20H27N5O/c21-20(26)16-4-2-10-25(14-16)17-7-11-24(12-8-17)18-5-1-3-15(13-18)19-6-9-22-23-19/h1,3,5-6,9,13,16-17H,2,4,7-8,10-12,14H2,(H2,21,26)(H,22,23)
• InChIKey: JTDAFWHZIVAMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[3-(2H-pyrazol-3-yl)phenyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: 1'-[3-(1H-pyrazol-5-yl)phenyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.001549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0509002
• LogD (pH = 7.4): -1.0242192
• Log P: 1.4015818
• 摩尔折射率: 104.6889 cm^3
• 极化性: 40.76124 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.62
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4