N-(1,4-dioxan-2-ylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 612244
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCC2OCCOC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCC1COCCO1
• InChI: InChI=1S/C24H30N4O3/c29-24(25-15-19-16-30-13-14-31-19)18-9-11-28(12-10-18)23-20-7-4-8-21(20)26-22(27-23)17-5-2-1-3-6-17/h1-3,5-6,18-19H,4,7-16H2,(H,25,29)
• InChIKey: VADKEJGCXLIJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.356863
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8613927
• LogD (pH = 7.4): 3.2485332
• Log P: 3.2566404
• 摩尔折射率: 130.2219 cm^3
• 极化性: 45.981495 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.1
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5