3-(1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-2-yl)pyridine

• ChemBase编号: 739568
• 分子式: C21H29N3S
• 平均质量: 355.54006
• 单一同位素质量: 355.20821894
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1sc(cc1)CN1CCCCC1
• Canonical SMILES: C1CCN(CC1)Cc1ccc(s1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H29N3S/c1-3-12-23(13-4-1)16-19-9-10-20(25-19)17-24-14-5-2-8-21(24)18-7-6-11-22-15-18/h6-7,9-11,15,21H,1-5,8,12-14,16-17H2
• InChIKey: QJWQTYAPUISXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 3-(1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-2-yl)pyridine
• 别名: 3-(1-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}piperidin-2-yl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2886212
• LogD (pH = 7.4): 2.039313
• Log P: 4.16866
• 摩尔折射率: 106.2273 cm^3
• 极化性: 41.37894 Å^3
• 极化表面积: 19.37 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: 2.91
• LOG S: -1.97
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5