1-[1-(1-methylcyclopropyl)propan-2-yl]-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 675210
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(C(CC3(CC3)C)C)CC2)cc1
• Canonical SMILES: CC(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1)CC1(C)CC1
• InChI: InChI=1S/C24H36N2O2/c1-19(18-24(2)12-13-24)25-16-10-22(11-17-25)28-21-8-6-20(7-9-21)23(27)26-14-4-3-5-15-26/h6-9,19,22H,3-5,10-18H2,1-2H3
• InChIKey: ZINXVEPUMNSXIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methylcyclopropyl)propan-2-yl]-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[1-(1-methylcyclopropyl)propan-2-yl]-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[1-methyl-2-(1-methylcyclopropyl)ethyl]-4-[4-(1-piperidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41677982
• LogD (pH = 7.4): 1.4829429
• Log P: 3.8545537
• 摩尔折射率: 114.5 cm^3
• 极化性: 44.487457 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6