4-[2-(piperidine-1-carbonyl)phenoxy]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine

• ChemBase编号: 539112
• 分子式: C27H34N2O2
• 平均质量: 418.57106
• 单一同位素质量: 418.26202834
• SMILES: C(=O)(c1c(OC2CCN(C3Cc4c(CC3)cccc4)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)C1CCc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C27H34N2O2/c30-27(29-16-6-1-7-17-29)25-10-4-5-11-26(25)31-24-14-18-28(19-15-24)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-11,23-24H,1,6-7,12-20H2
• InChIKey: DHFFHDXSQHTTPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine
• IUPAC传统名: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine
• 别名: 4-[2-(1-piperidinylcarbonyl)phenoxy]-1-(1,2,3,4-tetrahydro-2-naphthalenyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2428608
• LogD (pH = 7.4): 2.7068017
• Log P: 4.5480976
• 摩尔折射率: 125.9345 cm^3
• 极化性: 48.41327 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.8
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4