2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 760097
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H29N7O2/c1-15(2)24(3)12-18-21-22-23-26(18)13-19(27)25-10-6-8-17(11-25)28-14-16-7-4-5-9-20-16/h4-5,7,9,15,17H,6,8,10-14H2,1-3H3
• InChIKey: IBDNZOSGFUPBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
• 别名: N-methyl-N-[(1-{2-oxo-2-[3-(2-pyridinylmethoxy)-1-piperidinyl]ethyl}-1H-tetrazol-5-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.79721886
• LogD (pH = 7.4): 0.21245429
• Log P: 0.26591232
• 摩尔折射率: 118.4601 cm^3
• 极化性: 40.75001 Å^3
• 极化表面积: 89.27 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: 8
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.01
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7