N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-propylmorpholine-4-carboxamide

• ChemBase编号: 730036
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1C(COCC1)CCC)Nc1cc(C(=O)N2CCN(CC2)C)ccc1
• Canonical SMILES: CCCC1COCCN1C(=O)Nc1cccc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H30N4O3/c1-3-5-18-15-27-13-12-24(18)20(26)21-17-7-4-6-16(14-17)19(25)23-10-8-22(2)9-11-23/h4,6-7,14,18H,3,5,8-13,15H2,1-2H3,(H,21,26)
• InChIKey: NLSGTZRQVMSJHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-propylmorpholine-4-carboxamide
• IUPAC传统名: N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-propylmorpholine-4-carboxamide
• 别名: N-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-3-propylmorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.017231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28700274
• LogD (pH = 7.4): 1.5313157
• Log P: 1.6350404
• 摩尔折射率: 106.9313 cm^3
• 极化性: 40.205627 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.27
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4