N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-(oxan-2-ylmethyl)butanamide

• ChemBase编号: 552224
• 分子式: C19H34N6O2
• 平均质量: 378.51226
• 单一同位素质量: 378.27432436
• SMILES: c1(n(nnn1)CCCC(=O)N(CC1OCCCC1)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C19H34N6O2/c1-16-8-11-24(12-9-16)15-18-20-21-22-25(18)10-5-7-19(26)23(2)14-17-6-3-4-13-27-17/h16-17H,3-15H2,1-2H3
• InChIKey: RDYROTHOPMWPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-(oxan-2-ylmethyl)butanamide
• IUPAC传统名: N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-(oxan-2-ylmethyl)butanamide
• 别名: N-methyl-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-(tetrahydro-2H-pyran-2-ylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4240156
• LogD (pH = 7.4): 0.88685256
• Log P: 1.0118846
• 摩尔折射率: 118.1052 cm^3
• 极化性: 40.532673 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: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -1.89
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8