N-{1-[4-(piperidin-3-ylmethyl)benzoyl]piperidin-4-yl}pyridin-2-amine

• ChemBase编号: 584295
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N1CCC(Nc2ncccc2)CC1)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CC1CCCNC1)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C23H30N4O/c28-23(20-8-6-18(7-9-20)16-19-4-3-12-24-17-19)27-14-10-21(11-15-27)26-22-5-1-2-13-25-22/h1-2,5-9,13,19,21,24H,3-4,10-12,14-17H2,(H,25,26)
• InChIKey: ADLIHBXQTKFYNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(piperidin-3-ylmethyl)benzoyl]piperidin-4-yl}pyridin-2-amine
• IUPAC传统名: N-{1-[4-(piperidin-3-ylmethyl)benzoyl]piperidin-4-yl}pyridin-2-amine
• 别名: N-{1-[4-(3-piperidinylmethyl)benzoyl]-4-piperidinyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6574087
• LogD (pH = 7.4): -0.16561753
• Log P: 2.5582712
• 摩尔折射率: 114.7462 cm^3
• 极化性: 43.250206 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.88
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5