1-[4-(4-methylphenoxy)piperidine-4-carbonyl]-4-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 574814
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)N1CCC(N2CCCC2)CC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C22H33N3O2/c1-18-4-6-20(7-5-18)27-22(10-12-23-13-11-22)21(26)25-16-8-19(9-17-25)24-14-2-3-15-24/h4-7,19,23H,2-3,8-17H2,1H3
• InChIKey: GPKVNUOUWVIGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methylphenoxy)piperidine-4-carbonyl]-4-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-[4-(4-methylphenoxy)piperidine-4-carbonyl]-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-{[4-(4-methylphenoxy)piperidin-4-yl]carbonyl}-4-pyrrolidin-1-ylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8665266
• LogD (pH = 7.4): -2.753864
• Log P: 1.7518977
• 摩尔折射率: 108.4509 cm^3
• 极化性: 42.47 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.26
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4