1-(3-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 708177
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: N1(CC(Cc2cc(OC)ccc2)(CO)CCC1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H29NO3/c1-18(26)21-8-3-7-20(12-21)15-24-11-5-10-23(16-24,17-25)14-19-6-4-9-22(13-19)27-2/h3-4,6-9,12-13,25H,5,10-11,14-17H2,1-2H3
• InChIKey: TXKJDCPXMBUMIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(hydroxymethyl)-3-(3-methoxybenzyl)-1-piperidinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.019049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84775
• LogD (pH = 7.4): 2.5955243
• Log P: 3.2055602
• 摩尔折射率: 108.9491 cm^3
• 极化性: 42.253056 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -2.98
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6