4-{4-[(1,4-dioxan-2-ylmethyl)(methyl)amino]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 615749
• 分子式: C24H38N4O4
• 平均质量: 446.58292
• 单一同位素质量: 446.28930572
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(N(CC2OCCOC2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1)CC1COCCO1
• InChI: InChI=1S/C24H38N4O4/c1-26(18-23-19-31-16-17-32-23)21-6-9-28(10-7-21)22-4-2-20(3-5-22)24(29)25-8-11-27-12-14-30-15-13-27/h2-5,21,23H,6-19H2,1H3,(H,25,29)
• InChIKey: FVABLYDUVCPVPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.68993
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1964006
• LogD (pH = 7.4): -1.0276252
• Log P: 0.77684736
• 摩尔折射率: 126.7946 cm^3
• 极化性: 48.559353 Å^3
• 极化表面积: 66.51 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: 1
• Log P: 1.35
• LOG S: -1.94
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 8