3-methoxy-1-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one

• ChemBase编号: 511603
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N2O4/c1-25-15-10-19(23)21-13-8-18(9-14-21)26-17-6-4-16(5-7-17)20(24)22-11-2-3-12-22/h4-7,18H,2-3,8-15H2,1H3
• InChIKey: ZPVAAGIJSAVHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-methoxy-1-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• 别名: 1-(3-methoxypropanoyl)-4-[4-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83595586
• LogD (pH = 7.4): 0.8359561
• Log P: 0.8359561
• 摩尔折射率: 99.8091 cm^3
• 极化性: 38.238983 Å^3
• 极化表面积: 59.08 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: 1.19
• LOG S: -2.84
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6