4-[2-(1H-pyrazol-1-yl)ethyl]-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine

• ChemBase编号: 684681
• 分子式: C20H30N4S
• 平均质量: 358.544
• 单一同位素质量: 358.21911798
• SMILES: c1(cc(sc1)CN1CCC(CCn2nccc2)CC1)CN1CCCC1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H30N4S/c1-2-9-22(8-1)15-19-14-20(25-17-19)16-23-11-4-18(5-12-23)6-13-24-10-3-7-21-24/h3,7,10,14,17-18H,1-2,4-6,8-9,11-13,15-16H2
• InChIKey: HYQVVIVWVUEPLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• IUPAC传统名: 4-[2-(pyrazol-1-yl)ethyl]-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• 别名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.695273
• LogD (pH = 7.4): 0.5976144
• Log P: 3.2396765
• 摩尔折射率: 117.4947 cm^3
• 极化性: 40.83414 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.78
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7