1-[(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}thiophen-3-yl)methyl]piperidine

• ChemBase编号: 436578
• 分子式: C20H30N4S
• 平均质量: 358.544
• 单一同位素质量: 358.21911798
• SMILES: n1(nc(cc1C)C)C1CN(Cc2scc(c2)CN2CCCCC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C20H30N4S/c1-16-10-17(2)24(21-16)19-6-9-23(13-19)14-20-11-18(15-25-20)12-22-7-4-3-5-8-22/h10-11,15,19H,3-9,12-14H2,1-2H3
• InChIKey: DARWHFAKCHSWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}thiophen-3-yl)methyl]piperidine
• IUPAC传统名: 1-[(5-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}thiophen-3-yl)methyl]piperidine
• 别名: 1-[(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-3-thienyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.363673
• LogD (pH = 7.4): 1.0327128
• Log P: 3.1280012
• 摩尔折射率: 117.4755 cm^3
• 极化性: 40.673225 Å^3
• 极化表面积: 24.3 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: 2.99
• LOG S: -3.36
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5