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

• ChemBase编号: 488707
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NC[C@@H]2Oc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC[C@H]1CCc2c(O1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C28H32N4O2/c33-28(31-19-21-4-3-15-29-18-21)23-7-10-25(11-8-23)32-16-13-24(14-17-32)30-20-26-12-9-22-5-1-2-6-27(22)34-26/h1-8,10-11,15,18,24,26,30H,9,12-14,16-17,19-20H2,(H,31,33)/t26-/m1/s1
• InChIKey: HRDRMNJEUHADLU-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-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-(4-{[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}-1-piperidinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.607461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21894652
• LogD (pH = 7.4): 1.1826975
• Log P: 3.4944386
• 摩尔折射率: 135.2068 cm^3
• 极化性: 51.676884 Å^3
• 极化表面积: 66.49 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: 3.58
• LOG S: -6.49
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7