N-[(1-methylpiperidin-3-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 547617
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: C(=O)(NCC1CN(CCC1)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C27H37N3O2/c1-29-16-5-8-23(21-29)20-28-27(31)24-9-11-25(12-10-24)32-26-14-18-30(19-15-26)17-13-22-6-3-2-4-7-22/h2-4,6-7,9-12,23,26H,5,8,13-21H2,1H3,(H,28,31)
• InChIKey: VMUDLOLXOOXCAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1-methyl-3-piperidinyl)methyl]-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.059856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.818095
• LogD (pH = 7.4): 0.4673203
• Log P: 3.458795
• 摩尔折射率: 131.4853 cm^3
• 极化性: 50.74952 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.72
• LOG S: -4.82
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8