1-{2-[(prop-2-en-1-yl)amino]benzoyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 433615
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(c1c(NCC=C)cccc1)N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C20H29N3O2/c1-2-11-21-18-8-4-3-7-17(18)19(24)23-14-9-20(25,10-15-23)16-22-12-5-6-13-22/h2-4,7-8,21,25H,1,5-6,9-16H2
• InChIKey: AHKQLPNPYWNZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(prop-2-en-1-yl)amino]benzoyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[2-(prop-2-en-1-ylamino)benzoyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-[2-(allylamino)benzoyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.328552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.640296
• LogD (pH = 7.4): -0.5379991
• Log P: 1.7915365
• 摩尔折射率: 103.4603 cm^3
• 极化性: 38.687374 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.02
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6