3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 366609
• 分子式: C24H34N6O2
• 平均质量: 438.56576
• 单一同位素质量: 438.27432436
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C24H34N6O2/c1-19-16-20(2)30(26-19)18-24(32)29-11-5-6-21(17-29)8-9-23(31)28-14-12-27(13-15-28)22-7-3-4-10-25-22/h3-4,7,10,16,21H,5-6,8-9,11-15,17-18H2,1-2H3
• InChIKey: XNBNRRKSBHUXKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-(3-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)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): 0.52054346
• LogD (pH = 7.4): 1.3481312
• Log P: 1.3900992
• 摩尔折射率: 136.2046 cm^3
• 极化性: 47.24863 Å^3
• 极化表面积: 74.57 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: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -5.01
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6