1-[4-(3-methylpyridin-4-yl)piperazin-1-yl]-4-(piperidin-1-yl)butan-1-one

• ChemBase编号: 857738
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CCCN2CCCCC2)CCN(c2c(cncc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1C)CCCN1CCCCC1
• InChI: InChI=1S/C19H30N4O/c1-17-16-20-8-7-18(17)22-12-14-23(15-13-22)19(24)6-5-11-21-9-3-2-4-10-21/h7-8,16H,2-6,9-15H2,1H3
• InChIKey: KLGBHDFXWYPBSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-4-yl)piperazin-1-yl]-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-4-yl)piperazin-1-yl]-4-(piperidin-1-yl)butan-1-one
• 别名: 1-(3-methyl-4-pyridinyl)-4-[4-(1-piperidinyl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.618802
• LogD (pH = 7.4): -1.1865324
• Log P: 1.7185911
• 摩尔折射率: 98.7176 cm^3
• 极化性: 37.547554 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: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.34
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5