1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-diazepan-5-one

• ChemBase编号: 630602
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CCC(=O)NCC2)cc1
• Canonical SMILES: O=C1NCCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H29N5O3/c26-19-5-9-24(10-6-21-19)18-2-1-16(15-22-18)20(27)25-7-3-17(4-8-25)23-11-13-28-14-12-23/h1-2,15,17H,3-14H2,(H,21,26)
• InChIKey: OTFXBKZOPFJYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-diazepan-5-one
• 别名: 1-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.68303
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.446597
• LogD (pH = 7.4): -0.7781752
• Log P: -0.47542256
• 摩尔折射率: 107.5745 cm^3
• 极化性: 40.462357 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.25
• LOG S: -1.41
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3