1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 504928
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(c2cc(nc(c2)C)C)CCN(C(=O)CCN2CC(CCC2)C)CC1
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H32N4O/c1-16-5-4-7-22(15-16)8-6-20(25)24-11-9-23(10-12-24)19-13-17(2)21-18(3)14-19/h13-14,16H,4-12,15H2,1-3H3
• InChIKey: UDWDGNXSSGMVTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[3-(3-methyl-1-piperidinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7770216
• LogD (pH = 7.4): -2.2784643
• Log P: 1.5442216
• 摩尔折射率: 102.576 cm^3
• 极化性: 39.313286 Å^3
• 极化表面积: 39.68 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: 2.59
• LOG S: -3.2
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4