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

• ChemBase编号: 628816
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCCOCC1
• Canonical SMILES: O=C(N1CCOCCC1)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H34N4O2/c27-22(25-10-3-14-28-15-13-25)20-5-2-9-26(18-20)21-6-11-24(12-7-21)17-19-4-1-8-23-16-19/h1,4,8,16,20-21H,2-3,5-7,9-15,17-18H2
• InChIKey: NGCZYZHLGXUQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-oxazepane
• IUPAC传统名: 4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-oxazepane
• 别名: 3-(1,4-oxazepan-4-ylcarbonyl)-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.166608
• LogD (pH = 7.4): -2.2399497
• Log P: 0.4346632
• 摩尔折射率: 111.6783 cm^3
• 极化性: 43.50008 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 0.99
• LOG S: -1.56
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4