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

• ChemBase编号: 794058
• 分子式: C19H32ClN5O
• 平均质量: 381.94328
• 单一同位素质量: 381.22953835
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C19H32ClN5O/c1-15-17(19(20)23(3)21-15)14-24-8-4-5-16(13-24)6-7-18(26)25-11-9-22(2)10-12-25/h16H,4-14H2,1-3H3
• InChIKey: LKTKEDWDVDXKIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}propanoyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7085
• LogD (pH = 7.4): 0.40678695
• Log P: 1.0646918
• 摩尔折射率: 118.0482 cm^3
• 极化性: 41.15563 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -1.56
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5