4-(4-{[(3-methoxyphenyl)methyl](methyl)amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 495710
• 分子式: C27H38N4O3
• 平均质量: 466.61562
• 单一同位素质量: 466.2943911
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(N(Cc2cc(OC)ccc2)C)CC1
• Canonical SMILES: COc1cccc(c1)CN(C1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1)C
• InChI: InChI=1S/C27H38N4O3/c1-29(21-22-4-3-5-26(20-22)33-2)24-10-13-31(14-11-24)25-8-6-23(7-9-25)27(32)28-12-15-30-16-18-34-19-17-30/h3-9,20,24H,10-19,21H2,1-2H3,(H,28,32)
• InChIKey: KYLBPPGJOSYTDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(3-methoxyphenyl)methyl](methyl)amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-{[(3-methoxyphenyl)methyl](methyl)amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-{4-[(3-methoxybenzyl)(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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4763248
• LogD (pH = 7.4): 0.60302067
• Log P: 2.5493581
• 摩尔折射率: 138.0822 cm^3
• 极化性: 52.63688 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.25
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8