1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 581920
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H32N4O2/c29-23-8-3-5-19(15-23)17-27-13-9-22(10-14-27)28-12-4-6-20(18-28)24(30)26-16-21-7-1-2-11-25-21/h1-3,5,7-8,11,15,20,22,29H,4,6,9-10,12-14,16-18H2,(H,26,30)
• InChIKey: OYVWHUBJVAUHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(3-hydroxybenzyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.316422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7266862
• LogD (pH = 7.4): -0.77239335
• Log P: 0.9028508
• 摩尔折射率: 118.913 cm^3
• 极化性: 46.370953 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