1-[1-(morpholine-4-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 560425
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)N1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)N1CCOCC1)NCc1cccnc1
• InChI: InChI=1S/C22H33N5O3/c28-21(24-16-18-3-1-7-23-15-18)19-4-2-8-27(17-19)20-5-9-25(10-6-20)22(29)26-11-13-30-14-12-26/h1,3,7,15,19-20H,2,4-6,8-14,16-17H2,(H,24,28)
• InChIKey: PMOJZAWOOAEWCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(morpholine-4-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(morpholine-4-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(morpholin-4-ylcarbonyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.310301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9518056
• LogD (pH = 7.4): -2.5822566
• Log P: -0.5082717
• 摩尔折射率: 114.6575 cm^3
• 极化性: 44.339134 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.08
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4