1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 445954
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C24H32N4O2/c29-23-7-1-4-19(14-23)17-27-12-8-22(9-13-27)28-11-3-6-21(18-28)24(30)26-16-20-5-2-10-25-15-20/h1-2,4-5,7,10,14-15,21-22,29H,3,6,8-9,11-13,16-18H2,(H,26,30)
• InChIKey: JDLVIEDJQXSVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(3-hydroxybenzyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.320261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8617492
• LogD (pH = 7.4): -0.8715977
• Log P: 0.8117808
• 摩尔折射率: 119.4352 cm^3
• 极化性: 46.3701 Å^3
• 极化表面积: 68.7 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -1.31
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6