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

• ChemBase编号: 783732
• 分子式: C21H37N7O2
• 平均质量: 419.56418
• 单一同位素质量: 419.30087346
• SMILES: c1(n(nnn1)CCCC(=O)N1C(CCN2CCCC2)CCCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H37N7O2/c29-21(27-11-2-1-6-19(27)8-13-25-9-3-4-10-25)7-5-12-28-20(22-23-24-28)18-26-14-16-30-17-15-26/h19H,1-18H2
• InChIKey: SJUQCYWKJCUKSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}butan-1-one
• 别名: 4-{[1-(4-oxo-4-{2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}butyl)-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): -3.2173958
• LogD (pH = 7.4): -1.807491
• Log P: 0.18737617
• 摩尔折射率: 129.8711 cm^3
• 极化性: 45.013508 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.04
• LOG S: -0.42
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 9