1-[3-(dimethylamino)pyrrolidin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one

• ChemBase编号: 631889
• 分子式: C16H29N7O
• 平均质量: 335.44776
• 单一同位素质量: 335.24335858
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C16H29N7O/c1-13-4-7-21(8-5-13)11-15-17-18-19-23(15)12-16(24)22-9-6-14(10-22)20(2)3/h13-14H,4-12H2,1-3H3
• InChIKey: OJBXCBZIOZDSRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one
• IUPAC传统名: 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• 别名: N,N-dimethyl-1-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.4560018
• LogD (pH = 7.4): -1.877689
• Log P: -0.41010064
• 摩尔折射率: 106.3808 cm^3
• 极化性: 35.838375 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.92
• LOG S: 0.84
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4