2-cyclopropyl-6-methyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 483665
• 分子式: C29H33N3O2S
• 平均质量: 487.65622
• 单一同位素质量: 487.22934831
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)C1CC1)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1cccs1)C1CC1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H33N3O2S/c1-20-17-26(33)27(28(22-8-9-22)32(20)19-25-7-4-16-35-25)29(34)31-14-12-30(13-15-31)24-11-10-21-5-2-3-6-23(21)18-24/h2-7,16-17,22,24H,8-15,18-19H2,1H3
• InChIKey: DVZLONKJGLLUNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1283195
• LogD (pH = 7.4): 4.570608
• Log P: 4.7541995
• 摩尔折射率: 143.9336 cm^3
• 极化性: 53.951973 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -5.01
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5