N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 546420
• 分子式: C17H31N7O2
• 平均质量: 365.47374
• 单一同位素质量: 365.25392327
• SMILES: c1(n(nnn1)CCC(=O)N(CC1N(C)CCCC1)C)CN1CCOCC1
• Canonical SMILES: CN1CCCCC1CN(C(=O)CCn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C17H31N7O2/c1-21-7-4-3-5-15(21)13-22(2)17(25)6-8-24-16(18-19-20-24)14-23-9-11-26-12-10-23/h15H,3-14H2,1-2H3
• InChIKey: SOUAQVHQMWTMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-methyl-N-[(1-methyl-2-piperidinyl)methyl]-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.5661297
• LogD (pH = 7.4): -1.7820343
• Log P: -0.56704223
• 摩尔折射率: 112.7097 cm^3
• 极化性: 38.391644 Å^3
• 极化表面积: 79.62 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: 8
• 质子供体: 0
• Log P: 0.73
• LOG S: 1.51
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7