N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 614821
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1(nnnc1)CC(=O)N(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1cnnn1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H30N6O2/c1-29-10-9-26(21(28)15-27-16-22-23-24-27)14-17-5-4-8-25(13-17)20-11-18-6-2-3-7-19(18)12-20/h2-3,6-7,16-17,20H,4-5,8-15H2,1H3
• InChIKey: KPBIITBUEUQTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3145866
• LogD (pH = 7.4): -1.0155181
• Log P: 1.0658826
• 摩尔折射率: 124.796 cm^3
• 极化性: 42.596348 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.81
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8