(1S,4S)-2-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 524185
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(c2ncc(C(=O)N3CCC(CC3)CCn3nccc3)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H29N5O/c28-22(25-11-6-17(7-12-25)8-13-26-10-1-9-24-26)19-3-5-21(23-15-19)27-16-18-2-4-20(27)14-18/h1,3,5,9-10,15,17-18,20H,2,4,6-8,11-14,16H2/t18-,20-/m0/s1
• InChIKey: XJZIPPSTSPTESP-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-(5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

Provided by Chembridge

• LOG S: -4.05
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.44

JChem

• 摩尔折射率: 121.9876 cm^3
• 极化性: 41.479885 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.541497
• LogD (pH = 7.4): 2.6214702
• Log P: 2.6225986