[3-(prop-2-en-1-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 820921
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(C(=O)N2CC(CC=C)(CO)CCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C18H27N3O2S/c1-2-6-18(14-22)7-5-10-21(13-18)17(23)15-11-19-16(24-15)12-20-8-3-4-9-20/h2,11,22H,1,3-10,12-14H2
• InChIKey: KDXNOYWVHBZAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(prop-2-en-1-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(prop-2-en-1-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methanol
• 别名: (3-allyl-1-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.060675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32752067
• LogD (pH = 7.4): 1.3274437
• Log P: 1.3805491
• 摩尔折射率: 97.3655 cm^3
• 极化性: 37.199444 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.62
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6