N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-4-(piperidin-3-yl)benzamide

• ChemBase编号: 362620
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(=O)(NC1CCN(Cc2cc(O)ccc2)CC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)NC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C24H31N3O2/c28-23-5-1-3-18(15-23)17-27-13-10-22(11-14-27)26-24(29)20-8-6-19(7-9-20)21-4-2-12-25-16-21/h1,3,5-9,15,21-22,25,28H,2,4,10-14,16-17H2,(H,26,29)
• InChIKey: MGQBFHKEZWAYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-4-(piperidin-3-yl)benzamide
• 别名: N-[1-(3-hydroxybenzyl)piperidin-4-yl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.334391
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9496617
• LogD (pH = 7.4): -0.40993768
• Log P: 1.7975161
• 摩尔折射率: 117.4217 cm^3
• 极化性: 45.137592 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.2
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5