1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-4-methylpentane-1,2-dione

• ChemBase编号: 588118
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)C(=O)CC(C)C)Cc1ccncc1
• InChI: InChI=1S/C19H29N3O2/c1-4-21(13-16-7-9-20-10-8-16)17-6-5-11-22(14-17)19(24)18(23)12-15(2)3/h7-10,15,17H,4-6,11-14H2,1-3H3
• InChIKey: UYGUUJSKZRUTKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-4-methylpentane-1,2-dione
• IUPAC传统名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-4-methylpentane-1,2-dione
• 别名: 1-{3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}-4-methyl-1-oxo-2-pentanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20384115
• LogD (pH = 7.4): 1.9362296
• Log P: 2.486225
• 摩尔折射率: 95.8164 cm^3
• 极化性: 37.285435 Å^3
• 极化表面积: 53.51 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: 1.25
• LOG S: -1.39
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7