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

• ChemBase编号: 376313
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: N1(C(=O)CC2=CCCCC2)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C27H39N3O2/c31-26(29-18-16-28(17-19-29)21-24-10-5-2-6-11-24)14-13-25-12-7-15-30(22-25)27(32)20-23-8-3-1-4-9-23/h2,5-6,8,10-11,25H,1,3-4,7,9,12-22H2
• InChIKey: RKQOLYTUNGNKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}propan-1-one
• 别名: 1-benzyl-4-{3-[1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6970049
• LogD (pH = 7.4): 3.1308584
• Log P: 3.3098247
• 摩尔折射率: 130.6459 cm^3
• 极化性: 50.523384 Å^3
• 极化表面积: 43.86 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: 3.64
• LOG S: -3.9
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7