4-[5-(3-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]morpholine

• ChemBase编号: 783714
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c25-18(16-12-21-19(22-13-16)23-8-10-26-11-9-23)24-7-6-20-17(14-24)15-4-2-1-3-5-15/h1-5,12-13,17,20H,6-11,14H2
• InChIKey: MTDUNVQQQSVQRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[5-(3-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]morpholine
• 别名: 4-{5-[(3-phenylpiperazin-1-yl)carbonyl]pyrimidin-2-yl}morpholine

理论计算性质

JChem

• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5419506
• LogD (pH = 7.4): 0.9480023
• Log P: 1.1643691
• 摩尔折射率: 100.0814 cm^3
• 极化性: 37.608067 Å^3

Provided by Chembridge

• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.36