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

• ChemBase编号: 833987
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H34N4O3/c1-33-23-8-4-6-22(18-23)19-26(32)30-13-5-7-21(20-30)10-11-25(31)29-16-14-28(15-17-29)24-9-2-3-12-27-24/h2-4,6,8-9,12,18,21H,5,7,10-11,13-17,19-20H2,1H3
• InChIKey: KHROKTYRFAYREL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7663628
• LogD (pH = 7.4): 2.591465
• Log P: 2.6334014
• 摩尔折射率: 129.2462 cm^3
• 极化性: 49.42208 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.6
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6