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

• ChemBase编号: 330148
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: c1(c(n(nc1)C)C)CN1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C23H34N6O/c1-19-21(16-25-26(19)2)18-27-11-5-6-20(17-27)8-9-23(30)29-14-12-28(13-15-29)22-7-3-4-10-24-22/h3-4,7,10,16,20H,5-6,8-9,11-15,17-18H2,1-2H3
• InChIKey: HKNBIWNZJXPZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-(3-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): -1.7242218
• LogD (pH = 7.4): 0.83656216
• Log P: 2.081733
• 摩尔折射率: 132.4556 cm^3
• 极化性: 45.709972 Å^3
• 极化表面积: 57.5 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: 0.51
• LOG S: -4.04
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6