N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)cycloheptanecarboxamide

• ChemBase编号: 362306
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1([nH]nc(c1)C)CN1CC(CNC(=O)C2CCCCCC2)CCC1
• Canonical SMILES: O=C(C1CCCCCC1)NCC1CCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C19H32N4O/c1-15-11-18(22-21-15)14-23-10-6-7-16(13-23)12-20-19(24)17-8-4-2-3-5-9-17/h11,16-17H,2-10,12-14H2,1H3,(H,20,24)(H,21,22)
• InChIKey: HVFDPLQNTHVPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)cycloheptanecarboxamide
• IUPAC传统名: N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-3-yl}methyl)cycloheptanecarboxamide
• 别名: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)cycloheptanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.587223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12829082
• LogD (pH = 7.4): 1.8480625
• Log P: 2.3604505
• 摩尔折射率: 98.1051 cm^3
• 极化性: 37.79498 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.67
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5