N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 369498
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(nnc1)CCNC(=O)c1cc(CC2CCNCC2)ccc1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C19H27N5O/c1-2-24-14-22-23-18(24)8-11-21-19(25)17-5-3-4-16(13-17)12-15-6-9-20-10-7-15/h3-5,13-15,20H,2,6-12H2,1H3,(H,21,25)
• InChIKey: CIBCKFVMEZNHEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.049343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0983179
• LogD (pH = 7.4): -1.6412475
• Log P: 1.1334105
• 摩尔折射率: 101.5104 cm^3
• 极化性: 37.74226 Å^3
• 极化表面积: 71.84 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: 1.58
• LOG S: -3.04
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7