4-(4-{[(4-phenyloxan-4-yl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 481093
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NCC2(c3ccccc3)CCOCC2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1(CCOCC1)c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C30H36N4O2/c35-29(32-22-24-5-4-16-31-21-24)25-8-10-28(11-9-25)34-17-12-27(13-18-34)33-23-30(14-19-36-20-15-30)26-6-2-1-3-7-26/h1-11,16,21,27,33H,12-15,17-20,22-23H2,(H,32,35)
• InChIKey: JRZDEZLQPDTSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(4-phenyloxan-4-yl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-(4-{[(4-phenyloxan-4-yl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-(4-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}-1-piperidinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.607462
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06250086
• LogD (pH = 7.4): 0.5239988
• Log P: 3.2397566
• 摩尔折射率: 144.8604 cm^3
• 极化性: 55.37834 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -5.91
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8