2-(cyclopentylmethyl)-1,6-dimethyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 729668
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: c1(c(n(c(cc1=O)C)C)CC1CCCC1)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2)CC1CCCC1)C
• InChI: InChI=1S/C28H37N3O2/c1-20-17-26(32)27(25(29(20)2)18-21-7-3-4-8-21)28(33)31-15-13-30(14-16-31)24-12-11-22-9-5-6-10-23(22)19-24/h5-6,9-10,17,21,24H,3-4,7-8,11-16,18-19H2,1-2H3
• InChIKey: FJVIRIYNGGQYLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-1,6-dimethyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(cyclopentylmethyl)-1,6-dimethyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 2-(cyclopentylmethyl)-1,6-dimethyl-3-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7467175
• LogD (pH = 7.4): 4.189006
• Log P: 4.372597
• 摩尔折射率: 136.3111 cm^3
• 极化性: 51.240536 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.54
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4