N-cyclohexyl-4-{[1-(morpholin-4-yl)propan-2-yl]amino}piperidine-1-carboxamide

• ChemBase编号: 390500
• 分子式: C19H36N4O2
• 平均质量: 352.51474
• 单一同位素质量: 352.28382641
• SMILES: C(=O)(N1CCC(NC(CN2CCOCC2)C)CC1)NC1CCCCC1
• Canonical SMILES: CC(NC1CCN(CC1)C(=O)NC1CCCCC1)CN1CCOCC1
• InChI: InChI=1S/C19H36N4O2/c1-16(15-22-11-13-25-14-12-22)20-18-7-9-23(10-8-18)19(24)21-17-5-3-2-4-6-17/h16-18,20H,2-15H2,1H3,(H,21,24)
• InChIKey: ONWLQVLNWIOTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-{[1-(morpholin-4-yl)propan-2-yl]amino}piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-{[1-(morpholin-4-yl)propan-2-yl]amino}piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-[(1-methyl-2-morpholin-4-ylethyl)amino]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.449042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3269737
• LogD (pH = 7.4): -1.6498914
• Log P: 0.96694213
• 摩尔折射率: 100.5157 cm^3
• 极化性: 39.627743 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.32
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5