4-(benzyloxy)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine

• ChemBase编号: 753525
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(C(=O)N2CCC(CC2)OCc2ccccc2)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c25-22(21-9-8-20(27-21)16-23-12-4-5-13-23)24-14-10-19(11-15-24)26-17-18-6-2-1-3-7-18/h1-3,6-9,19H,4-5,10-17H2
• InChIKey: DWNKGDSFLZPKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 4-(benzyloxy)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine
• 别名: 4-(benzyloxy)-1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08526281
• LogD (pH = 7.4): 1.6646432
• Log P: 2.2843394
• 摩尔折射率: 106.37 cm^3
• 极化性: 40.636185 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.12
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6