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

• ChemBase编号: 321788
• 分子式: C20H27N3S
• 平均质量: 341.51348
• 单一同位素质量: 341.19256888
• SMILES: c1(cc(sc1)CN1CCC(CC1)c1ccncc1)CN1CCCC1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C20H27N3S/c1-2-10-22(9-1)14-17-13-20(24-16-17)15-23-11-5-19(6-12-23)18-3-7-21-8-4-18/h3-4,7-8,13,16,19H,1-2,5-6,9-12,14-15H2
• InChIKey: DWTCGBOBLGOOAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7985837
• LogD (pH = 7.4): 0.64434916
• Log P: 3.228235
• 摩尔折射率: 102.203 cm^3
• 极化性: 39.454792 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: 2.0
• LOG S: -1.09
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5