1-ethyl-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]piperidine

• ChemBase编号: 419382
• 分子式: C17H33N3
• 平均质量: 279.46402
• 单一同位素质量: 279.26744807
• SMILES: N1(C2CCN(CC2)CC)CC(CN2CCCC2)CCC1
• Canonical SMILES: CCN1CCC(CC1)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C17H33N3/c1-2-18-12-7-17(8-13-18)20-11-5-6-16(15-20)14-19-9-3-4-10-19/h16-17H,2-15H2,1H3
• InChIKey: HPXFJKXNTJOCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]piperidine
• IUPAC传统名: 1-ethyl-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]piperidine
• 别名: 1'-ethyl-3-(1-pyrrolidinylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -6.520686
• LogD (pH = 7.4): -3.3098044
• Log P: 1.5085446
• 摩尔折射率: 87.8991 cm^3
• 极化性: 34.4698 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -1.94
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4