1-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 438646
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: N1(C(=O)CCCn2ncnc2)CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCCn1cncn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H25ClN4O2/c20-17-5-1-4-16(10-17)11-19(13-25)7-3-8-23(12-19)18(26)6-2-9-24-15-21-14-22-24/h1,4-5,10,14-15,25H,2-3,6-9,11-13H2
• InChIKey: ZSPZPEGAINKTRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: {3-(3-chlorobenzyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8533934
• LogD (pH = 7.4): 1.8536359
• Log P: 1.853639
• 摩尔折射率: 113.5773 cm^3
• 极化性: 39.094894 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.71
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7