4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidine

• ChemBase编号: 513954
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N1CCC(CCn2c(ncc2)C)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C22H29N3O2/c1-17-23-10-14-24(17)11-6-18-7-12-25(13-8-18)22(26)20-9-15-27-21-5-3-2-4-19(21)16-20/h2-5,10,14,18,20H,6-9,11-13,15-16H2,1H3
• InChIKey: NDRZYWXSRRTMRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidine
• IUPAC传统名: 4-[2-(2-methylimidazol-1-yl)ethyl]-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidine
• 别名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.46021
• LogD (pH = 7.4): 2.2280464
• Log P: 2.4731233
• 摩尔折射率: 106.1975 cm^3
• 极化性: 40.943825 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.19
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4