2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 510936
• 分子式: C29H39N3O3
• 平均质量: 477.63826
• 单一同位素质量: 477.29914212
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C29H39N3O3/c1-23-21-27(33)28(26(32(23)19-20-35-2)22-25-11-6-7-12-25)29(34)31-17-15-30(16-18-31)14-8-13-24-9-4-3-5-10-24/h3-5,8-10,13,21,25H,6-7,11-12,14-20,22H2,1-2H3/b13-8+
• InChIKey: WMGLBPREYGRBFN-MDWZMJQESA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridin-4-one
• 别名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-3-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5658915
• LogD (pH = 7.4): 4.0894938
• Log P: 4.102652
• 摩尔折射率: 145.3374 cm^3
• 极化性: 54.489883 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.83
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 8