3-{1-[(2-methylphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 516751
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N1(C(=O)CCC2CN(Cc3c(C)cccc3)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C25H34N4O/c1-21-7-2-3-9-23(21)20-27-14-6-8-22(19-27)11-12-25(30)29-17-15-28(16-18-29)24-10-4-5-13-26-24/h2-5,7,9-10,13,22H,6,8,11-12,14-20H2,1H3
• InChIKey: HHYWISDZPYYVPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-methylphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[(2-methylphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(2-methylbenzyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2510396
• LogD (pH = 7.4): 1.9475235
• Log P: 3.967733
• 摩尔折射率: 123.4437 cm^3
• 极化性: 47.158657 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.42
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6