3-(1-methylpiperidin-2-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 541319
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H32N4O/c1-17-6-5-10-21-19(17)16-23-12-14-24(15-13-23)20(25)9-8-18-7-3-4-11-22(18)2/h5-6,10,18H,3-4,7-9,11-16H2,1-2H3
• InChIKey: ODUBEAVSJYBVDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2340794
• LogD (pH = 7.4): -0.31267017
• Log P: 1.693183
• 摩尔折射率: 101.9797 cm^3
• 极化性: 39.782642 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.54
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5