1-(4-fluorophenyl)-4-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)butane-1,4-dione

• ChemBase编号: 437549
• 分子式: C30H34FN3O2
• 平均质量: 487.6082632
• 单一同位素质量: 487.26350556
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCC(CC1)C(N(Cc1ccncc1)C)Cc1ccccc1
• InChI: InChI=1S/C30H34FN3O2/c1-33(22-24-13-17-32-18-14-24)28(21-23-5-3-2-4-6-23)25-15-19-34(20-16-25)30(36)12-11-29(35)26-7-9-27(31)10-8-26/h2-10,13-14,17-18,25,28H,11-12,15-16,19-22H2,1H3
• InChIKey: ILLADBRBVGXMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-(4-{1-[methyl(4-pyridinylmethyl)amino]-2-phenylethyl}-1-piperidinyl)-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 15.017594
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0316273
• LogD (pH = 7.4): 2.6512313
• Log P: 4.2059765
• 摩尔折射率: 140.9487 cm^3
• 极化性: 54.186108 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.49
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 10