N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 323386
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NCC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC(N1CCOCC1)(C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H38N4O4/c1-28(2,32-13-15-34-16-14-32)19-30-23-9-11-31(12-10-23)24-6-4-22(5-7-24)27(33)29-18-21-3-8-25-26(17-21)36-20-35-25/h3-8,17,23,30H,9-16,18-20H2,1-2H3,(H,29,33)
• InChIKey: NJAFZFSJADGMDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-methyl-2-(4-morpholinyl)propyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.680735
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7063927
• LogD (pH = 7.4): -0.105375774
• Log P: 2.6443665
• 摩尔折射率: 141.1482 cm^3
• 极化性: 54.423904 Å^3
• 极化表面积: 75.3 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: 6
• 质子供体: 2
• Log P: 3.29
• LOG S: -3.86
• 极化表面积: 75.3 Å^2
• 可自由旋转的化学键: 8