4-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 377592
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(C1CN(C2CCN(Cc3nc(ccc3)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H34N4O2/c1-18-4-2-6-20(23-18)17-24-10-7-21(8-11-24)26-9-3-5-19(16-26)22(27)25-12-14-28-15-13-25/h2,4,6,19,21H,3,5,7-17H2,1H3
• InChIKey: JHSDKALXXMZNGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• 别名: 1'-[(6-methylpyridin-2-yl)methyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4709992
• LogD (pH = 7.4): -2.0137365
• Log P: 0.5875455
• 摩尔折射率: 110.8822 cm^3
• 极化性: 43.42434 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: 1.31
• LOG S: -1.84
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4