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

• ChemBase编号: 419017
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H24N4O2/c25-20(16-5-6-19(23-13-16)22-12-15-3-4-15)24-10-7-17(8-11-24)26-18-2-1-9-21-14-18/h1-2,5-6,9,13-15,17H,3-4,7-8,10-12H2,(H,22,23)
• InChIKey: HLBKKLCOBRGSBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(cyclopropylmethyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(cyclopropylmethyl)-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: 1
• LogD (pH = 5.5): 1.1397814
• LogD (pH = 7.4): 1.3330803
• Log P: 1.3359175
• 摩尔折射率: 101.0495 cm^3
• 极化性: 37.897232 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 1.97
• LOG S: -4.71
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6