(2E)-1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(1H-imidazol-4-yl)prop-2-en-1-one

• ChemBase编号: 834060
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)/C=C/c2nc[nH]c2)CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)/C=C/c1c[nH]cn1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H25N3O3/c1-26-18-5-2-4-16(10-18)11-20(14-24)8-3-9-23(13-20)19(25)7-6-17-12-21-15-22-17/h2,4-7,10,12,15,24H,3,8-9,11,13-14H2,1H3,(H,21,22)/b7-6+
• InChIKey: UFNIVMSLVHWARU-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(1H-imidazol-4-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(1H-imidazol-4-yl)prop-2-en-1-one
• 别名: [1-[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]-3-(3-methoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 13.629299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0586725
• LogD (pH = 7.4): 1.6056871
• Log P: 1.6249568
• 摩尔折射率: 101.1288 cm^3
• 极化性: 38.604275 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 1.11
• LOG S: -3.49
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5