3-(4-methyl-1H-pyrazol-1-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 459784
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1n(cc(c1)C)CCC(=O)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)C(=O)CCn1ncc(c1)C
• InChI: InChI=1S/C18H30N4O/c1-15-13-19-22(14-15)12-7-18(23)21-10-5-17(6-11-21)16(2)20-8-3-4-9-20/h13-14,16-17H,3-12H2,1-2H3
• InChIKey: CLNVOBQODDXABH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-pyrazol-1-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methylpyrazol-1-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9081143
• LogD (pH = 7.4): -1.3724632
• Log P: 1.5797122
• 摩尔折射率: 104.6311 cm^3
• 极化性: 35.958202 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: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5