4-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 441523
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H30N4O4/c1-25-14-19(22(24-25)17-4-5-20-21(13-17)31-12-11-30-20)16-26-6-2-3-18(15-26)23(28)27-7-9-29-10-8-27/h4-5,13-14,18H,2-3,6-12,15-16H2,1H3
• InChIKey: XTNISCNSZXORQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}piperidine-3-carbonyl)morpholine
• 别名: 4-[(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6261564
• LogD (pH = 7.4): -0.002661216
• Log P: 1.539638
• 摩尔折射率: 128.1437 cm^3
• 极化性: 46.375713 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.18
• LOG S: -1.29
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 4