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

• ChemBase编号: 611245
• 分子式: C18H29ClN4O
• 平均质量: 352.90206
• 单一同位素质量: 352.20298925
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C18H29ClN4O/c1-14-16(18(19)21(2)20-14)13-22-9-5-6-15(12-22)7-8-17(24)23-10-3-4-11-23/h15H,3-13H2,1-2H3
• InChIKey: JIFSYQSGTMXWGX-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-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5848169
• LogD (pH = 7.4): 1.1282853
• Log P: 1.6233697
• 摩尔折射率: 109.5391 cm^3
• 极化性: 37.789024 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.1
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5