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

• ChemBase编号: 372332
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CCCCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCCCCC1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C22H34N4O2/c27-22(26-12-8-20(9-13-26)24-14-16-28-17-15-24)19-6-7-21(23-18-19)25-10-4-2-1-3-5-11-25/h6-7,18,20H,1-5,8-17H2
• InChIKey: LBHNUTHOTVIZFT-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}azocane
• IUPAC传统名: 1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}azocane
• 别名: 1-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}azocane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32972696
• LogD (pH = 7.4): 2.0010004
• Log P: 2.3038764
• 摩尔折射率: 113.3846 cm^3
• 极化性: 42.899998 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.71
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3