N-[(3-methoxyphenyl)methyl]-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 507570
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: N1(C(=O)CCCn2ncnc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C22H31N5O3/c1-30-20-7-2-5-19(13-20)14-24-21(28)10-9-18-6-3-11-26(15-18)22(29)8-4-12-27-17-23-16-25-27/h2,5,7,13,16-18H,3-4,6,8-12,14-15H2,1H3,(H,24,28)
• InChIKey: RRWDBPCYEUWLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-{1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.550017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1261773
• LogD (pH = 7.4): 1.1264198
• Log P: 1.1264229
• 摩尔折射率: 126.5658 cm^3
• 极化性: 44.010033 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.75
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9