4-{1-[4-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 450724
• 分子式: C32H35N5O5
• 平均质量: 569.6508
• 单一同位素质量: 569.26381925
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N1CCC(Oc2cc(CN3CCN(C(=O)c4occc4)CC3)ccc2)CC1)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C32H35N5O5/c1-22(29-26-8-2-3-9-27(26)30(38)34-33-29)31(39)36-13-11-24(12-14-36)42-25-7-4-6-23(20-25)21-35-15-17-37(18-16-35)32(40)28-10-5-19-41-28/h2-10,19-20,22,24H,11-18,21H2,1H3,(H,34,38)
• InChIKey: YBIUOXHPWGRIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{1-[4-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-1-oxopropan-2-yl}-2H-phthalazin-1-one
• 别名: 4-{2-[4-(3-{[4-(2-furoyl)-1-piperazinyl]methyl}phenoxy)-1-piperidinyl]-1-methyl-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 11.043353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6925051
• LogD (pH = 7.4): 2.4644537
• Log P: 2.4927013
• 摩尔折射率: 158.4401 cm^3
• 极化性: 59.797783 Å^3
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.48
• LOG S: -5.33
• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 7