N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 328328
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCN2C(CO)CCCC2)ccc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H26N4O2/c24-15-18-7-1-2-10-22(18)12-9-20-19(25)17-6-3-5-16(13-17)14-23-11-4-8-21-23/h3-6,8,11,13,18,24H,1-2,7,9-10,12,14-15H2,(H,20,25)
• InChIKey: GGHOZFVHOGVXPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.697614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0954934
• LogD (pH = 7.4): 0.67500496
• Log P: 1.4385711
• 摩尔折射率: 109.6727 cm^3
• 极化性: 37.471313 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.53
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7