2-chloro-N-{1-[1-(3-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 756380
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCO)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: OCCCN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4O2/c19-16-5-2-1-4-15(16)18(25)21-17-6-9-20-23(17)14-7-11-22(12-8-14)10-3-13-24/h1-2,4-6,9,14,24H,3,7-8,10-13H2,(H,21,25)
• InChIKey: BILRBECRQGKJKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{1-[1-(3-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 2-chloro-N-{2-[1-(3-hydroxypropyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 2-chloro-N-{1-[1-(3-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.209139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5464292
• LogD (pH = 7.4): 0.10340365
• Log P: 1.5829902
• 摩尔折射率: 111.1618 cm^3
• 极化性: 37.720146 Å^3
• 极化表面积: 70.39 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: 1.14
• LOG S: -2.82
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6