2,6-dioxo-N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 641836
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCC(Oc1ccc(CN2CCC(CC2)c2ccccc2)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)c1ccccc1)CNC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C26H30N4O4/c1-18(16-27-25(32)23-15-24(31)29-26(33)28-23)34-22-9-7-19(8-10-22)17-30-13-11-21(12-14-30)20-5-3-2-4-6-20/h2-10,15,18,21H,11-14,16-17H2,1H3,(H,27,32)(H2,28,29,31,33)
• InChIKey: HSULIMCSRQNHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dioxo-N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dioxo-N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-1,3-dihydropyrimidine-4-carboxamide
• 别名: 2,6-dioxo-N-(2-{4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}propyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.214456
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7319797
• LogD (pH = 7.4): 0.85191506
• Log P: 1.7746894
• 摩尔折射率: 130.2928 cm^3
• 极化性: 49.75907 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.4
• LOG S: -5.15
• 极化表面积: 107.29 Å^2
• 可自由旋转的化学键: 8