1-[(3-methoxyphenyl)methyl]-5-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 528324
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)OCc2ncccc2)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C25H31N3O4/c1-31-23-7-4-5-19(15-23)16-28-17-20(8-9-24(28)29)25(30)27-13-10-22(11-14-27)32-18-21-6-2-3-12-26-21/h2-7,12,15,20,22H,8-11,13-14,16-18H2,1H3
• InChIKey: KALQKPHVMKZKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-5-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-5-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-(3-methoxybenzyl)-5-{[4-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2158169
• LogD (pH = 7.4): 1.223854
• Log P: 1.2239574
• 摩尔折射率: 120.9419 cm^3
• 极化性: 47.133774 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.9
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6