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

• ChemBase编号: 697025
• 分子式: C21H31N7O2
• 平均质量: 413.51654
• 单一同位素质量: 413.25392327
• SMILES: c1(n(nnn1)CCC(=O)N1C(CCc2ncccc2)CCCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H31N7O2/c29-21(9-12-28-20(23-24-25-28)17-26-13-15-30-16-14-26)27-11-4-2-6-19(27)8-7-18-5-1-3-10-22-18/h1,3,5,10,19H,2,4,6-9,11-17H2
• InChIKey: AGENIRIPNFYCCN-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-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 4-{[1-(3-oxo-3-{2-[2-(2-pyridinyl)ethyl]-1-piperidinyl}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): 0.4292676
• LogD (pH = 7.4): 0.5269379
• Log P: 0.52825975
• 摩尔折射率: 126.0785 cm^3
• 极化性: 43.7046 Å^3
• 极化表面积: 89.27 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: 8
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.34
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 8