N-ethyl-N-(pyridin-4-ylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-amine

• ChemBase编号: 453278
• 分子式: C23H34N4S
• 平均质量: 398.60786
• 单一同位素质量: 398.25041811
• SMILES: s1c(ccc1CN1CCCC1)CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1ccc(s1)CN1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C23H34N4S/c1-2-27(16-20-9-11-24-12-10-20)21-6-5-15-26(17-21)19-23-8-7-22(28-23)18-25-13-3-4-14-25/h7-12,21H,2-6,13-19H2,1H3
• InChIKey: ZPEFDRZWHSMTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(pyridin-4-ylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-ethyl-N-(pyridin-4-ylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-amine
• 别名: N-ethyl-N-(4-pyridinylmethyl)-1-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.957517
• LogD (pH = 7.4): 0.17673229
• Log P: 3.6549754
• 摩尔折射率: 119.793 cm^3
• 极化性: 46.592678 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -1.42
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7