2-[4-(1-methoxypropan-2-yl)piperidine-1-carbonyl]-N-(prop-2-en-1-yl)aniline

• ChemBase编号: 836429
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(c1c(NCC=C)cccc1)N1CCC(CC1)C(COC)C
• Canonical SMILES: COCC(C1CCN(CC1)C(=O)c1ccccc1NCC=C)C
• InChI: InChI=1S/C19H28N2O2/c1-4-11-20-18-8-6-5-7-17(18)19(22)21-12-9-16(10-13-21)15(2)14-23-3/h4-8,15-16,20H,1,9-14H2,2-3H3
• InChIKey: BDLCXDVUHRKCTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methoxypropan-2-yl)piperidine-1-carbonyl]-N-(prop-2-en-1-yl)aniline
• IUPAC传统名: 2-[4-(1-methoxypropan-2-yl)piperidine-1-carbonyl]-N-(prop-2-en-1-yl)aniline
• 别名: N-allyl-2-{[4-(2-methoxy-1-methylethyl)piperidin-1-yl]carbonyl}aniline

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 17.93265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2780983
• LogD (pH = 7.4): 3.278634
• Log P: 3.2786407
• 摩尔折射率: 96.7294 cm^3
• 极化性: 36.121895 Å^3
• 极化表面积: 41.57 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.78
• 极化表面积: 41.57 Å^2