4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(oxolan-3-ylmethyl)piperidine

• ChemBase编号: 500646
• 分子式: C22H31ClN2O3
• 平均质量: 406.94614
• 单一同位素质量: 406.20232054
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC2COCC2)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)CC1COCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H31ClN2O3/c23-18-4-5-20(22(26)25-9-2-1-3-10-25)21(14-18)28-19-6-11-24(12-7-19)15-17-8-13-27-16-17/h4-5,14,17,19H,1-3,6-13,15-16H2
• InChIKey: VMMWLPJYQNZPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(oxolan-3-ylmethyl)piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(oxolan-3-ylmethyl)piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-(tetrahydro-3-furanylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.69873685
• LogD (pH = 7.4): 0.7532601
• Log P: 2.6135588
• 摩尔折射率: 112.3846 cm^3
• 极化性: 43.378357 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.48
• LOG S: -3.6
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5