methyl 4-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pentanoate

• ChemBase编号: 703547
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(CC2)C(CCC(=O)OC)C)cc1
• Canonical SMILES: COC(=O)CCC(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H32N2O4/c1-17(5-10-21(25)27-2)23-15-11-20(12-16-23)28-19-8-6-18(7-9-19)22(26)24-13-3-4-14-24/h6-9,17,20H,3-5,10-16H2,1-2H3
• InChIKey: YXMCMPUFXCMKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pentanoate
• IUPAC传统名: methyl 4-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pentanoate
• 别名: methyl 4-{4-[4-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}pentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7113412
• LogD (pH = 7.4): 1.0492336
• Log P: 2.1122968
• 摩尔折射率: 109.112 cm^3
• 极化性: 42.298428 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.62
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7