1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 756853
• 分子式: C19H30N8O2
• 平均质量: 402.4939
• 单一同位素质量: 402.24917224
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H30N8O2/c1-16-20-6-9-25(16)8-5-17-4-2-3-7-26(17)19(28)15-27-18(21-22-23-27)14-24-10-12-29-13-11-24/h6,9,17H,2-5,7-8,10-15H2,1H3
• InChIKey: XZDYDACVBWARMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 4-{[1-(2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}-2-oxoethyl)-1H-tetrazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.7605665
• LogD (pH = 7.4): -0.9778838
• Log P: -0.7327481
• 摩尔折射率: 121.2378 cm^3
• 极化性: 41.375805 Å^3
• 极化表面积: 94.2 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: 9
• 质子供体: 0
• Log P: 0.16
• LOG S: -1.07
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 7