1-(4-benzylpiperazin-1-yl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 670900
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C25H35N3O4/c1-20-24(32-17-16-31-20)25(30)28-11-5-8-22(19-28)9-10-23(29)27-14-12-26(13-15-27)18-21-6-3-2-4-7-21/h2-4,6-7,22H,5,8-19H2,1H3
• InChIKey: OHORDUPVHLPJOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propan-1-one
• 别名: 1-benzyl-4-(3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.42582685
• LogD (pH = 7.4): 1.0080262
• Log P: 1.1869926
• 摩尔折射率: 125.9639 cm^3
• 极化性: 48.220726 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -2.41
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6