4-[4-(4-methyl-3-phenylpiperazine-1-carbonyl)phenyl]morpholine

• ChemBase编号: 707668
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C22H27N3O2/c1-23-11-12-25(17-21(23)18-5-3-2-4-6-18)22(26)19-7-9-20(10-8-19)24-13-15-27-16-14-24/h2-10,21H,11-17H2,1H3
• InChIKey: SJFCTOILWUYPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methyl-3-phenylpiperazine-1-carbonyl)phenyl]morpholine
• IUPAC传统名: 4-[4-(4-methyl-3-phenylpiperazine-1-carbonyl)phenyl]morpholine
• 别名: 4-{4-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]phenyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2802494
• LogD (pH = 7.4): 2.6458592
• Log P: 2.7921414
• 摩尔折射率: 108.7658 cm^3
• 极化性: 41.22656 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.11
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3