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

• ChemBase编号: 655123
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N(CC2OCCOC2)C)CC1
• Canonical SMILES: O=C(N(CC1COCCO1)C)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H32N4O3/c1-28(16-20-17-31-14-15-32-20)25(30)19-10-12-29(13-11-19)24-21-8-5-9-22(21)26-23(27-24)18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3
• InChIKey: KBNDZZDZQNTAKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0968826
• LogD (pH = 7.4): 3.484119
• Log P: 3.4922273
• 摩尔折射率: 135.1186 cm^3
• 极化性: 47.821842 Å^3
• 极化表面积: 67.79 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: 0
• Log P: 2.81
• LOG S: -4.26
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5