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

• ChemBase编号: 423760
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: s1c(ccc1CN1CCCC1)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C21H27N3OS/c25-21(20-7-1-2-10-22-20)17-6-5-13-24(14-17)16-19-9-8-18(26-19)15-23-11-3-4-12-23/h1-2,7-10,17H,3-6,11-16H2
• InChIKey: SNUSSVZURNTBCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.383064
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3053507
• LogD (pH = 7.4): 2.060637
• Log P: 3.4585927
• 摩尔折射率: 106.8745 cm^3
• 极化性: 41.425507 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.09
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6