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

• ChemBase编号: 667906
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(N1CCNCC1)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCNCC1
• InChI: InChI=1S/C20H29N3O4/c1-26-15-8-19(24)22-11-6-18(7-12-22)27-17-4-2-16(3-5-17)20(25)23-13-9-21-10-14-23/h2-5,18,21H,6-15H2,1H3
• InChIKey: KFIAWINXJGSEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{4-[4-(piperazine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-methoxy-1-{4-[4-(piperazine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• 别名: 1-(4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.379781
• LogD (pH = 7.4): -0.6658908
• Log P: -0.10576972
• 摩尔折射率: 103.0235 cm^3
• 极化性: 39.768116 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.4
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6