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

• ChemBase编号: 664525
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N(Cc2ncccc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)Cc1ccccn1
• InChI: InChI=1S/C23H25N5O2/c1-27(17-19-5-2-3-12-25-19)22-8-7-18(15-26-22)23(29)28-13-9-20(10-14-28)30-21-6-4-11-24-16-21/h2-8,11-12,15-16,20H,9-10,13-14,17H2,1H3
• InChIKey: LOUMPPPEQLJFCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6108565
• LogD (pH = 7.4): 1.7765552
• Log P: 1.7788786
• 摩尔折射率: 115.2758 cm^3
• 极化性: 43.631756 Å^3
• 极化表面积: 71.45 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: 1.43
• LOG S: -4.55
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6