3-[1-(4-methoxypyridine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 461506
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)c2cc(ccn2)OC)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: COc1ccnc(c1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H30N4O3/c1-22-10-12-23(13-11-22)19(25)6-5-16-4-3-9-24(15-16)20(26)18-14-17(27-2)7-8-21-18/h7-8,14,16H,3-6,9-13,15H2,1-2H3
• InChIKey: YSUKFOUWXOTDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methoxypyridine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(4-methoxypyridine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(4-methoxypyridin-2-yl)carbonyl]piperidin-3-yl}propanoyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0119517
• LogD (pH = 7.4): 0.39068234
• Log P: 0.5535085
• 摩尔折射率: 104.0108 cm^3
• 极化性: 40.019527 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.78
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5