5-[4-(benzyloxy)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 359851
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)OCc2ccccc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c28-23-10-9-20(16-27(23)17-21-8-4-5-13-25-21)24(29)26-14-11-22(12-15-26)30-18-19-6-2-1-3-7-19/h1-8,13,20,22H,9-12,14-18H2
• InChIKey: COYUQEPIJNZJLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(benzyloxy)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 5-[4-(benzyloxy)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)piperidin-2-one
• 别名: 5-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-1-(2-pyridinylmethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3639418
• LogD (pH = 7.4): 1.3814012
• Log P: 1.3816288
• 摩尔折射率: 114.4787 cm^3
• 极化性: 44.609516 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.7
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6