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

• ChemBase编号: 858486
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)CCN(c2c(cncc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H32N4O/c1-16(2)22-8-5-18(6-9-22)14-20(25)24-12-10-23(11-13-24)19-4-7-21-15-17(19)3/h4,7,15-16,18H,5-6,8-14H2,1-3H3
• InChIKey: JAPYGJOVOHCJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-4-yl)piperazin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-1-[4-(3-methylpyridin-4-yl)piperazin-1-yl]ethanone
• 别名: 1-[(1-isopropyl-4-piperidinyl)acetyl]-4-(3-methyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4194794
• LogD (pH = 7.4): -0.9477493
• Log P: 1.8996629
• 摩尔折射率: 103.161 cm^3
• 极化性: 39.390266 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: 2.15
• LOG S: -3.55
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4