2-[2-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-2-yl)ethyl]pyridine

• ChemBase编号: 753973
• 分子式: C22H31N3S
• 平均质量: 369.56664
• 单一同位素质量: 369.22386901
• SMILES: N1(Cc2scc(c2)CN2CCCC2)C(CCc2ncccc2)CCCC1
• Canonical SMILES: C1CCN(C(C1)CCc1ccccn1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C22H31N3S/c1-3-11-23-20(7-1)9-10-21-8-2-4-14-25(21)17-22-15-19(18-26-22)16-24-12-5-6-13-24/h1,3,7,11,15,18,21H,2,4-6,8-10,12-14,16-17H2
• InChIKey: UTCIPNNLJABWOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9644988
• LogD (pH = 7.4): 1.1594484
• Log P: 4.1987977
• 摩尔折射率: 110.7744 cm^3
• 极化性: 43.14727 Å^3
• 极化表面积: 19.37 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: 3.42
• LOG S: -2.51
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7