2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-3-(piperidine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 625818
• 分子式: C26H34FN3O3
• 平均质量: 455.5648632
• 单一同位素质量: 455.25842018
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)N1CCCCC1
• Canonical SMILES: Fc1cccc(c1)Cc1n(CCCN2CCOCC2)c(C)cc(=O)c1C(=O)N1CCCCC1
• InChI: InChI=1S/C26H34FN3O3/c1-20-17-24(31)25(26(32)29-10-3-2-4-11-29)23(19-21-7-5-8-22(27)18-21)30(20)12-6-9-28-13-15-33-16-14-28/h5,7-8,17-18H,2-4,6,9-16,19H2,1H3
• InChIKey: CNDRMCFTYHTJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-3-(piperidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-3-(piperidine-1-carbonyl)pyridin-4-one
• 别名: 2-(3-fluorobenzyl)-6-methyl-1-[3-(4-morpholinyl)propyl]-3-(1-piperidinylcarbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7105381
• LogD (pH = 7.4): 2.7404602
• Log P: 2.798096
• 摩尔折射率: 131.1756 cm^3
• 极化性: 48.787773 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.0
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 7