1-[4-(morpholine-4-carbonyl)phenyl]-N-[(1-phenylcyclohexyl)methyl]piperidin-4-amine

• ChemBase编号: 358788
• 分子式: C29H39N3O2
• 平均质量: 461.63886
• 单一同位素质量: 461.3042275
• SMILES: C(=O)(N1CCOCC1)c1ccc(N2CCC(NCC3(c4ccccc4)CCCCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1(CCCCC1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C29H39N3O2/c33-28(32-19-21-34-22-20-32)24-9-11-27(12-10-24)31-17-13-26(14-18-31)30-23-29(15-5-2-6-16-29)25-7-3-1-4-8-25/h1,3-4,7-12,26,30H,2,5-6,13-23H2
• InChIKey: UMARGOAFQUTWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholine-4-carbonyl)phenyl]-N-[(1-phenylcyclohexyl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(morpholine-4-carbonyl)phenyl]-N-[(1-phenylcyclohexyl)methyl]piperidin-4-amine
• 别名: 1-[4-(4-morpholinylcarbonyl)phenyl]-N-[(1-phenylcyclohexyl)methyl]-4-piperidinamine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.200673
• LogD (pH = 7.4): 1.7097678
• Log P: 4.430628
• 摩尔折射率: 138.8274 cm^3
• 极化性: 53.32404 Å^3
• 极化表面积: 44.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 4.81
• LOG S: -5.71
• 极化表面积: 44.81 Å^2