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

• ChemBase编号: 677670
• 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(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CCCN1C1CCNCC1)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C22H33N3O2/c1-17-5-2-3-7-21(17)27-19-10-15-24(16-11-19)22(26)20-6-4-14-25(20)18-8-12-23-13-9-18/h2-3,5,7,18-20,23H,4,6,8-16H2,1H3
• InChIKey: HAQBFGMCXKIDBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-[1-(piperidin-4-yl)pyrrolidine-2-carbonyl]piperidine
• IUPAC传统名: 4-(2-methylphenoxy)-1-[1-(piperidin-4-yl)pyrrolidine-2-carbonyl]piperidine
• 别名: 4-(2-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: 42.472134 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