N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 626005
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N(Cc2oc(cc2)C)C)cc1
• Canonical SMILES: Cc1ccc(o1)CN(c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C23H26N4O3/c1-17-5-7-21(29-17)16-26(2)22-8-6-18(14-25-22)23(28)27-12-9-19(10-13-27)30-20-4-3-11-24-15-20/h3-8,11,14-15,19H,9-10,12-13,16H2,1-2H3
• InChIKey: HMHUWVPPEVNWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-5-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0251536
• LogD (pH = 7.4): 2.1728046
• Log P: 2.1748872
• 摩尔折射率: 115.4955 cm^3
• 极化性: 43.169857 Å^3
• 极化表面积: 71.7 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: 0
• Log P: 2.6
• LOG S: -4.99
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6