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

• ChemBase编号: 786519
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NC[C@@H]2Oc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC[C@H]1CCc2c(O1)cccc2)NCCN1CCOCC1
• InChI: InChI=1S/C28H38N4O3/c33-28(29-13-16-31-17-19-34-20-18-31)23-5-8-25(9-6-23)32-14-11-24(12-15-32)30-21-26-10-7-22-3-1-2-4-27(22)35-26/h1-6,8-9,24,26,30H,7,10-21H2,(H,29,33)/t26-/m1/s1
• InChIKey: ZPVJMODPSJDDPR-AREMUKBSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1055555
• LogD (pH = 7.4): 0.45619828
• Log P: 2.7877822
• 摩尔折射率: 139.8447 cm^3
• 极化性: 53.676037 Å^3
• 极化表面积: 66.07 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: 5
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.72
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 8