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

• ChemBase编号: 495872
• 分子式: C16H28N2
• 平均质量: 248.40692
• 单一同位素质量: 248.22524891
• SMILES: N1(C2CCN(CC2)CC2CC=CCC2)CCCC1
• Canonical SMILES: C1=CCC(CC1)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C16H28N2/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18/h1-2,15-16H,3-14H2
• InChIKey: VIJZKYQCMHJDAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.7468848
• LogD (pH = 7.4): -1.559771
• Log P: 2.3751347
• 摩尔折射率: 79.8418 cm^3
• 极化性: 30.868927 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.62
• LOG S: -1.61
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3