2,4-dimethyl-N-[4-(4-{[(4-phenyloxan-4-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 750370
• 分子式: C32H39N3O2
• 平均质量: 497.67096
• 单一同位素质量: 497.3042275
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCC3(c4ccccc4)CCOCC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C32H39N3O2/c1-24-8-13-30(25(2)22-24)31(36)34-28-9-11-29(12-10-28)35-18-14-27(15-19-35)33-23-32(16-20-37-21-17-32)26-6-4-3-5-7-26/h3-13,22,27,33H,14-21,23H2,1-2H3,(H,34,36)
• InChIKey: ZGUWSABBPSNVOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5424523
• LogD (pH = 7.4): 3.062557
• Log P: 5.777367
• 摩尔折射率: 154.0455 cm^3
• 极化性: 58.17202 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.63
• LOG S: -7.62
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7