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

• ChemBase编号: 693830
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)/C=C/c2ncccc2)CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)/C=C/c1ccccn1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H26N2O3/c1-27-20-7-4-5-18(15-20)16-22(17-25)10-13-24(14-11-22)21(26)9-8-19-6-2-3-12-23-19/h2-9,12,15,25H,10-11,13-14,16-17H2,1H3/b9-8+
• InChIKey: KKDSIKMHTHJDGY-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3321855
• LogD (pH = 7.4): 2.3693504
• Log P: 2.369847
• 摩尔折射率: 106.1711 cm^3
• 极化性: 40.81225 Å^3
• 极化表面积: 62.66 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: 1.78
• LOG S: -4.08
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5