6-[3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 665176
• 分子式: C29H31N5O4
• 平均质量: 513.58754
• 单一同位素质量: 513.2376045
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C29H31N5O4/c1-33(17-21-9-10-25-23(13-21)7-3-11-30-25)16-20-5-2-8-24(14-20)38-19-22-6-4-12-34(18-22)28(36)26-15-27(35)32-29(37)31-26/h2-3,5,7-11,13-15,22H,4,6,12,16-19H2,1H3,(H2,31,32,35,37)
• InChIKey: QRQNDLUZWQFWPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({3-[(3-{[methyl(6-quinolinylmethyl)amino]methyl}phenoxy)methyl]-1-piperidinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.997573
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5292152
• LogD (pH = 7.4): 1.2110084
• Log P: 1.867022
• 摩尔折射率: 144.6702 cm^3
• 极化性: 56.4395 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.05
• LOG S: -5.13
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 8