N-({3-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)-N,1-dimethylpiperidin-4-amine

• ChemBase编号: 615723
• 分子式: C27H43N3O2
• 平均质量: 441.64922
• 单一同位素质量: 441.33552763
• SMILES: N1(C(=O)C2CCCCC2)CC(COc2cc(CN(C3CCN(CC3)C)C)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OCC1CCCN(C1)C(=O)C1CCCCC1)C
• InChI: InChI=1S/C27H43N3O2/c1-28-16-13-25(14-17-28)29(2)19-22-8-6-12-26(18-22)32-21-23-9-7-15-30(20-23)27(31)24-10-4-3-5-11-24/h6,8,12,18,23-25H,3-5,7,9-11,13-17,19-21H2,1-2H3
• InChIKey: GIAUAMXYNKGNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)-N,1-dimethylpiperidin-4-amine
• IUPAC传统名: N-({3-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)-N,1-dimethylpiperidin-4-amine
• 别名: N-(3-{[1-(cyclohexylcarbonyl)-3-piperidinyl]methoxy}benzyl)-N,1-dimethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3512245
• LogD (pH = 7.4): 1.1473897
• Log P: 3.6531377
• 摩尔折射率: 132.1587 cm^3
• 极化性: 51.76408 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.17
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7