N-cycloheptyl-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 448228
• 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(NC2CCCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCCCC1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C22H34N4O2/c27-22(26-11-9-20(10-12-26)25-13-15-28-16-14-25)18-7-8-21(23-17-18)24-19-5-3-1-2-4-6-19/h7-8,17,19-20H,1-6,9-16H2,(H,23,24)
• InChIKey: CVLSJOAKHMNYKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-cycloheptyl-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-cycloheptyl-5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.168334
• LogD (pH = 7.4): 1.8691378
• Log P: 2.1729465
• 摩尔折射率: 113.421 cm^3
• 极化性: 42.90053 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.25
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4