3-methyl-1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}piperazine

• ChemBase编号: 382799
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N2CC(NCC2)C)cc1
• Canonical SMILES: CC1NCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-16-15-26(12-9-23-16)20-5-4-17(13-24-20)21(27)25-10-6-18(7-11-25)28-19-3-2-8-22-14-19/h2-5,8,13-14,16,18,23H,6-7,9-12,15H2,1H3
• InChIKey: ASURCZUBURRORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}piperazine
• IUPAC传统名: 3-methyl-1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}piperazine
• 别名: 3-methyl-1-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9921004
• LogD (pH = 7.4): -0.39166692
• Log P: 1.0712527
• 摩尔折射率: 108.5165 cm^3
• 极化性: 41.264126 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.55
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4