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

• ChemBase编号: 838577
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: N1(C(=O)CCc2ccccc2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C26H34N4O2/c31-25(29-19-17-28(18-20-29)24-10-4-5-15-27-24)14-12-23-9-6-16-30(21-23)26(32)13-11-22-7-2-1-3-8-22/h1-5,7-8,10,15,23H,6,9,11-14,16-21H2
• InChIKey: FDSSGBSFEMNLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-phenylpropanoyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(3-phenylpropanoyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(3-phenylpropanoyl)-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): 2.3686025
• LogD (pH = 7.4): 3.193705
• Log P: 3.2356412
• 摩尔折射率: 127.384 cm^3
• 极化性: 48.746876 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.08
• LOG S: -5.2
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7