1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-diazepan-5-one

• ChemBase编号: 642894
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H33N5O2/c28-21-7-14-26(15-10-24-21)22(29)19-2-1-11-27(17-19)20-5-12-25(13-6-20)16-18-3-8-23-9-4-18/h3-4,8-9,19-20H,1-2,5-7,10-17H2,(H,24,28)
• InChIKey: AIAPPLYHODOELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-diazepan-5-one
• 别名: 1-{[1'-(pyridin-4-ylmethyl)-1,4'-bipiperidin-3-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.507877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.137475
• LogD (pH = 7.4): -3.149735
• Log P: -0.44659153
• 摩尔折射率: 113.2723 cm^3
• 极化性: 44.018543 Å^3
• 极化表面积: 68.78 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: -0.86
• LOG S: -1.39
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4