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

• ChemBase编号: 818301
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C26H35N5O2/c1-28(2)23-10-4-3-9-22(23)26(33)31-15-7-8-21(20-31)12-13-25(32)30-18-16-29(17-19-30)24-11-5-6-14-27-24/h3-6,9-11,14,21H,7-8,12-13,15-20H2,1-2H3
• InChIKey: KBNCPJRYVGRRBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)benzoyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[2-(dimethylamino)benzoyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: N,N-dimethyl-2-[(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)carbonyl]aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.051577
• LogD (pH = 7.4): 2.8770106
• Log P: 2.918951
• 摩尔折射率: 133.1602 cm^3
• 极化性: 49.66922 Å^3
• 极化表面积: 59.99 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: 1.28
• LOG S: -4.81
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 5