1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase编号: 363044
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCNc3cnccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCNc1cccnc1
• InChI: InChI=1S/C22H33N5O2/c28-21(25-11-10-24-19-4-1-9-23-15-19)18-3-2-12-27(16-18)20-7-13-26(14-8-20)22(29)17-5-6-17/h1,4,9,15,17-18,20,24H,2-3,5-8,10-14,16H2,(H,25,28)
• InChIKey: FMCQPBXSILKSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[2-(pyridin-3-ylamino)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.545756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.739231
• LogD (pH = 7.4): -2.1950119
• Log P: -0.07375572
• 摩尔折射率: 114.1823 cm^3
• 极化性: 43.63975 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.88
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7