2-methyl-5-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 782760
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cnc(cc2)C)CC1)Cc1cnccc1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H23N5O/c1-16-4-5-19(14-24-16)21(27)25-10-6-18(7-11-25)20-23-9-12-26(20)15-17-3-2-8-22-13-17/h2-5,8-9,12-14,18H,6-7,10-11,15H2,1H3
• InChIKey: HADILSYJIIUVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methyl-5-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-methyl-5-({4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33223265
• LogD (pH = 7.4): 1.1585021
• Log P: 1.1897097
• 摩尔折射率: 103.9085 cm^3
• 极化性: 39.370243 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -1.98
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4