N-[(3-chlorophenyl)methyl]-3-[4-(pyridin-4-yl)piperazin-1-yl]propanamide

• ChemBase编号: 520039
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: N1(c2ccncc2)CCN(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H23ClN4O/c20-17-3-1-2-16(14-17)15-22-19(25)6-9-23-10-12-24(13-11-23)18-4-7-21-8-5-18/h1-5,7-8,14H,6,9-13,15H2,(H,22,25)
• InChIKey: WDNJCGZTFSHTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-[4-(pyridin-4-yl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-[4-(pyridin-4-yl)piperazin-1-yl]propanamide
• 别名: N-(3-chlorobenzyl)-3-(4-pyridin-4-ylpiperazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.775315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0952846
• LogD (pH = 7.4): 0.78175205
• Log P: 2.170984
• 摩尔折射率: 101.3001 cm^3
• 极化性: 38.757217 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.01
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6