4-({1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}methyl)morpholine

• ChemBase编号: 839387
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C22H29N5O4/c28-22(26-7-5-17(6-8-26)13-25-9-11-29-12-10-25)19-15-27(24-23-19)14-18-16-30-20-3-1-2-4-21(20)31-18/h1-4,15,17-18H,5-14,16H2
• InChIKey: WNSWAOXDEVYWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}methyl)morpholine
• 别名: 4-[(1-{[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.99232554
• LogD (pH = 7.4): 0.75204766
• Log P: 1.3475996
• 摩尔折射率: 125.8784 cm^3
• 极化性: 43.99679 Å^3
• 极化表面积: 81.95 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: 8
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.27
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 5