1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(quinolin-2-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 632298
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: N1(C(=O)CCC2CN(Cc3nc4c(cc3)cccc4)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C27H33N5O/c33-27(32-18-16-31(17-19-32)26-9-3-4-14-28-26)13-10-22-6-5-15-30(20-22)21-24-12-11-23-7-1-2-8-25(23)29-24/h1-4,7-9,11-12,14,22H,5-6,10,13,15-21H2
• InChIKey: UDTUBQARCGIMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(quinolin-2-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(quinolin-2-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 2-[(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)methyl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32092416
• LogD (pH = 7.4): 2.9140873
• Log P: 3.693438
• 摩尔折射率: 131.8016 cm^3
• 极化性: 52.03089 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -4.69
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6