N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-(pyrimidin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 572853
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(N2CCC(C(=O)N(CCN3CCCCCC3)CC)CC2)ncccn1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1ncccn1)CCN1CCCCCC1
• InChI: InChI=1S/C20H33N5O/c1-2-24(17-16-23-12-5-3-4-6-13-23)19(26)18-8-14-25(15-9-18)20-21-10-7-11-22-20/h7,10-11,18H,2-6,8-9,12-17H2,1H3
• InChIKey: XRQKOZFQFUBPGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-1-pyrimidin-2-ylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.955617
• LogD (pH = 7.4): 0.6636072
• Log P: 2.2204728
• 摩尔折射率: 106.6051 cm^3
• 极化性: 40.420338 Å^3
• 极化表面积: 52.57 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: 2.68
• LOG S: -4.11
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6