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

• ChemBase编号: 734920
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c1(n(nnn1)CCC(=O)N1C(c2cnccc2)CCCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H27N7O2/c27-19(25-8-2-1-5-17(25)16-4-3-7-20-14-16)6-9-26-18(21-22-23-26)15-24-10-12-28-13-11-24/h3-4,7,14,17H,1-2,5-6,8-13,15H2
• InChIKey: GIVKOUMPHQBKEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[2-(pyridin-3-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[2-(pyridin-3-yl)piperidin-1-yl]propan-1-one
• 别名: 4-({1-[3-oxo-3-(2-pyridin-3-ylpiperidin-1-yl)propyl]-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): -0.19912587
• LogD (pH = 7.4): -0.080529004
• Log P: -0.07888607
• 摩尔折射率: 117.1463 cm^3
• 极化性: 40.030956 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.0
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6