N-ethyl-N-(pyridin-4-ylmethyl)-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-amine

• ChemBase编号: 399175
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1ccccc1N1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C24H32N4O/c1-2-26(18-20-11-13-25-14-12-20)21-8-7-17-28(19-21)24(29)22-9-3-4-10-23(22)27-15-5-6-16-27/h3-4,9-14,21H,2,5-8,15-19H2,1H3
• InChIKey: QIXNTWKSCAPWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(pyridin-4-ylmethyl)-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-ethyl-N-(pyridin-4-ylmethyl)-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-amine
• 别名: N-ethyl-N-(4-pyridinylmethyl)-1-[2-(1-pyrrolidinyl)benzoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24505773
• LogD (pH = 7.4): 1.9952489
• Log P: 3.1328974
• 摩尔折射率: 119.334 cm^3
• 极化性: 45.16943 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.54
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5