1-(oxolane-2-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidine

• ChemBase编号: 398010
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN2CCCC2)cc1)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)N1CCC(CC1)Oc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C21H30N2O3/c24-21(20-4-3-15-25-20)23-13-9-19(10-14-23)26-18-7-5-17(6-8-18)16-22-11-1-2-12-22/h5-8,19-20H,1-4,9-16H2
• InChIKey: QCZJMFKIACSMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-2-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidine
• IUPAC传统名: 1-(oxolane-2-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidine
• 别名: 4-[4-(1-pyrrolidinylmethyl)phenoxy]-1-(tetrahydro-2-furanylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.951757
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3642894
• LogD (pH = 7.4): 0.20598288
• Log P: 1.8601015
• 摩尔折射率: 102.0669 cm^3
• 极化性: 39.864426 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -1.5
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5