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

• ChemBase编号: 723724
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: N1(C(=O)CC2=CCCCC2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C25H36N4O2/c30-24(28-17-15-27(16-18-28)23-10-4-5-13-26-23)12-11-22-9-6-14-29(20-22)25(31)19-21-7-2-1-3-8-21/h4-5,7,10,13,22H,1-3,6,8-9,11-12,14-20H2
• InChIKey: YBNTUXOIOGSLCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(1-cyclohexen-1-ylacetyl)-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): 1.9862175
• LogD (pH = 7.4): 2.8113208
• Log P: 2.853257
• 摩尔折射率: 124.6884 cm^3
• 极化性: 47.389954 Å^3
• 极化表面积: 56.75 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: 1.35
• LOG S: -5.22
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6