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

• ChemBase编号: 618463
• 分子式: C24H37N5O2
• 平均质量: 427.58288
• 单一同位素质量: 427.29472545
• SMILES: N1(C(=O)CN2CCCCC2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)CN1CCCCC1
• InChI: InChI=1S/C24H37N5O2/c30-23(28-17-15-27(16-18-28)22-8-2-3-11-25-22)10-9-21-7-6-14-29(19-21)24(31)20-26-12-4-1-5-13-26/h2-3,8,11,21H,1,4-7,9-10,12-20H2
• InChIKey: WBVMCHXBTSPAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(piperidin-1-yl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[2-(piperidin-1-yl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(1-piperidinylacetyl)-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): -1.4830295
• LogD (pH = 7.4): 1.0812808
• Log P: 1.6985973
• 摩尔折射率: 123.6321 cm^3
• 极化性: 47.318626 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.9
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6