4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 731327
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC1Cc2c(C1)cccc2)NCCN1CCOCC1
• InChI: InChI=1S/C27H36N4O2/c32-27(28-11-14-30-15-17-33-18-16-30)21-5-7-26(8-6-21)31-12-9-24(10-13-31)29-25-19-22-3-1-2-4-23(22)20-25/h1-8,24-25,29H,9-20H2,(H,28,32)
• InChIKey: XODHHKDGHICFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-[4-(2,3-dihydro-1H-inden-2-ylamino)piperidin-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-[4-(2,3-dihydro-1H-inden-2-ylamino)-1-piperidinyl]-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.689932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2035072
• LogD (pH = 7.4): 0.06991392
• Log P: 2.7122982
• 摩尔折射率: 134.0591 cm^3
• 极化性: 51.083015 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.4
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7