{1-[2-(methylamino)pyridine-4-carbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 619307
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C16H23N3O2/c1-3-6-16(12-20)7-4-9-19(11-16)15(21)13-5-8-18-14(10-13)17-2/h3,5,8,10,20H,1,4,6-7,9,11-12H2,2H3,(H,17,18)
• InChIKey: BGNLPZIALUFRFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(methylamino)pyridine-4-carbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(methylamino)pyridine-4-carbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-allyl-1-[2-(methylamino)isonicotinoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92946875
• LogD (pH = 7.4): 1.0172676
• Log P: 1.0185195
• 摩尔折射率: 85.3127 cm^3
• 极化性: 31.47038 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.06
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5