4-(3-methylphenoxy)-1-[1-(piperidin-4-yl)pyrrolidine-2-carbonyl]piperidine

• ChemBase编号: 429259
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(C1N(C2CCNCC2)CCC1)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)C1CCCN1C1CCNCC1
• InChI: InChI=1S/C22H33N3O2/c1-17-4-2-5-20(16-17)27-19-9-14-24(15-10-19)22(26)21-6-3-13-25(21)18-7-11-23-12-8-18/h2,4-5,16,18-19,21,23H,3,6-15H2,1H3
• InChIKey: WWAJCYHBCYOPME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-[1-(piperidin-4-yl)pyrrolidine-2-carbonyl]piperidine
• IUPAC传统名: 4-(3-methylphenoxy)-1-[1-(piperidin-4-yl)pyrrolidine-2-carbonyl]piperidine
• 别名: 4-(3-methylphenoxy)-1-[1-(4-piperidinyl)prolyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.279448
• LogD (pH = 7.4): -1.2239431
• Log P: 1.7357068
• 摩尔折射率: 108.1564 cm^3
• 极化性: 42.471287 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: 2.69
• LOG S: -4.21
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4