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

• ChemBase编号: 588546
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: s1c(ccc1CN1CCCC1)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: C1CN(CC(C1)OCc1ccccn1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C21H29N3OS/c1-2-10-22-18(6-1)17-25-19-7-5-13-24(14-19)16-21-9-8-20(26-21)15-23-11-3-4-12-23/h1-2,6,8-10,19H,3-5,7,11-17H2
• InChIKey: GBDXDRASSJVTJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1885877
• LogD (pH = 7.4): 1.0920421
• Log P: 3.3140192
• 摩尔折射率: 107.5466 cm^3
• 极化性: 42.056618 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -1.42
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7