1-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one

• ChemBase编号: 767865
• 分子式: C18H28N8O2
• 平均质量: 388.46732
• 单一同位素质量: 388.23352218
• SMILES: c1(n(nnn1)CCC(=O)N1CCC(Cn2cncc2)CC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cncc1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H28N8O2/c27-18(25-5-1-16(2-6-25)13-24-8-4-19-15-24)3-7-26-17(20-21-22-26)14-23-9-11-28-12-10-23/h4,8,15-16H,1-3,5-7,9-14H2
• InChIKey: HJMSLJTVTHPWRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC传统名: 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• 别名: 4-[(1-{3-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-oxopropyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.7044017
• LogD (pH = 7.4): -1.1892438
• Log P: -1.1201307
• 摩尔折射率: 117.0689 cm^3
• 极化性: 39.541946 Å^3
• 极化表面积: 94.2 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: 7
• 质子供体: 0
• Log P: -0.78
• LOG S: -2.68
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 7