5-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one

• ChemBase编号: 779104
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(Cn3cncc3)CC2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C22H29N5O2/c28-21-5-4-19(16-27(21)13-8-20-3-1-2-9-24-20)22(29)26-11-6-18(7-12-26)15-25-14-10-23-17-25/h1-3,9-10,14,17-19H,4-8,11-13,15-16H2
• InChIKey: SLMIYFFXYSTRBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• 别名: 5-{[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-1-[2-(2-pyridinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2679302
• LogD (pH = 7.4): 0.23966381
• Log P: 0.3086715
• 摩尔折射率: 110.2805 cm^3
• 极化性: 42.507427 Å^3
• 极化表面积: 71.33 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: 0.19
• LOG S: -2.38
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6