6-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 538935
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)N2CCN(CC2)Cc2ccc3c(c2)OCO3)[nH]c(=O)[nH]1
• InChI: InChI=1S/C22H29N5O4/c28-21-11-17(23-22(29)24-21)13-26-5-1-2-18(14-26)27-8-6-25(7-9-27)12-16-3-4-19-20(10-16)31-15-30-19/h3-4,10-11,18H,1-2,5-9,12-15H2,(H2,23,24,28,29)
• InChIKey: ITEUMPCMBTTXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}methyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.735437
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0297158
• LogD (pH = 7.4): -0.6794404
• Log P: 0.42061394
• 摩尔折射率: 116.7188 cm^3
• 极化性: 45.00543 Å^3
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.77
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5