1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 585041
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(c2ncccc2C)CCN(C(=O)CCc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)CCc1ccccn1
• InChI: InChI=1S/C18H22N4O/c1-15-5-4-10-20-18(15)22-13-11-21(12-14-22)17(23)8-7-16-6-2-3-9-19-16/h2-6,9-10H,7-8,11-14H2,1H3
• InChIKey: MFMWICPXYJCDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: 1-(3-methyl-2-pyridinyl)-4-[3-(2-pyridinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.775352
• LogD (pH = 7.4): 1.864979
• Log P: 1.9806621
• 摩尔折射率: 90.7479 cm^3
• 极化性: 34.39818 Å^3
• 极化表面积: 49.33 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: 1.2
• LOG S: -1.19
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4