3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]propanamide

• ChemBase编号: 587183
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: n1c(n[nH]c1CCC(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1)Cl
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C19H24ClN5O/c20-19-22-17(23-24-19)7-8-18(26)21-15-6-3-9-25(12-15)16-10-13-4-1-2-5-14(13)11-16/h1-2,4-5,15-16H,3,6-12H2,(H,21,26)(H,22,23,24)
• InChIKey: ABVWKGHVHYIEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]propanamide
• 别名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.226857
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.59924716
• LogD (pH = 7.4): 1.0488205
• Log P: 1.596903
• 摩尔折射率: 104.0487 cm^3
• 极化性: 39.250927 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.04
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5