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

• ChemBase编号: 625795
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C26H35N5O2/c1-28(2)23-9-5-8-22(19-23)26(33)31-14-6-7-21(20-31)11-12-25(32)30-17-15-29(16-18-30)24-10-3-4-13-27-24/h3-5,8-10,13,19,21H,6-7,11-12,14-18,20H2,1-2H3
• InChIKey: LYPNSDBSVBZNBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 133.1602 cm^3
• 极化性: 49.668076 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0446117
• LogD (pH = 7.4): 2.8769221
• Log P: 2.918951

Provided by Chembridge

• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -5.15