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

• ChemBase编号: 614179
• 分子式: C18H32N2
• 平均质量: 276.46008
• 单一同位素质量: 276.25654903
• SMILES: N1(C(C2CCN(CC3CC=CCC3)CC2)C)CCCC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C18H32N2/c1-16(20-11-5-6-12-20)18-9-13-19(14-10-18)15-17-7-3-2-4-8-17/h2-3,16-18H,4-15H2,1H3
• InChIKey: BXQIMIUYSMKPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-(3-cyclohexen-1-ylmethyl)-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.6950567
• LogD (pH = 7.4): -2.4129255
• Log P: 3.2523105
• 摩尔折射率: 89.0786 cm^3
• 极化性: 34.562195 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.8
• LOG S: -1.94
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4